InChI=1/C2H4O2/c1-2(3)4/h2H,1H3

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Inherent Properties, Identifiers and References

ChemSpider ID:	10746453
Empirical Formula:	C₂H₄O₂
Molecular Weight:	60.052
Nominal Mass:	Da
Average Mass:	Da
Monoisotopic Mass:	Da

Systematic Name:

SMILES:

InChI:

InChI=1/C2H4O2/c1-2(3)4/h2H,1H3

InChIKey:

LHCNXNYVITYZQY-UHFFFAOYAP

Associated Data Sources and Commercial Suppliers

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Predicted Properties

LogP:		# of Rule of 5 Violations:
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	0	#H bond donors:	0
#Freely Rotating Bonds:	0	Polar Surface Area:	Å²
Index of Refraction:		Molar Refractivity:	cm³
Molar Volume:	cm³	Polarizability:	10^-24cm³
Surface Tension:	dyne/cm	Density:	g/cm³
Flash Point:	°C	Enthalpy of Vaporization:	kJ/mol
Boiling Point:	°C at 760 mmHg	Vapour Pressure:	mmHg at 25°C

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  125.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -47.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.3  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.855e+005
       log Kow used: -0.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-007  atm-m3/mole
   Group Method:   2.87E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.230E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.37  (KowWin est)
  Log Kaw used:  -5.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.901
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0355
   Biowin2 (Non-Linear Model)     :   0.9874
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3819  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0171  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7995
   Biowin6 (MITI Non-Linear Model):   0.9347
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8562
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  523 Pa (3.92 mm Hg)
  Log Koa (Koawin est  ): 4.901
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.74E-009 
       Octanol/air (Koa) model:  1.95E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.07E-007 
       Mackay model           :  4.59E-007 
       Octanol/air (Koa) model:  1.56E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.2123 E-12 cm3/molecule-sec
      Half-Life =     0.442 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.301 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.33E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3522  hours   (146.7 days)
    Half-Life from Model Lake : 3.849E+004  hours   (1604 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.39            10.6         1000       
   Water     40.7            208          1000       
   Soil      57.8            416          1000       
   Sediment  0.0708          1.87e+003    0          
     Persistence Time: 265 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 4, 3, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0

Category	Target	PDB Code	LASSO Score
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	1.00
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.95
Metalloenzymes	ADA, adenosine deaminase	1stw	0.38
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.36
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.22
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.22
Other Enzymes	NA, neuraminidase	1a4g	0.08
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.07
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.05
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.03
Kinases	HSP90, human heat shock protein 90	1uy6	0.02
Other Enzymes	HIVPR, HIV protease	1hpx	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.02
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.01
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Serine Proteases	Thrombin	1ba8	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00