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Inherent Properties, Identifiers and References
ChemSpider ID: 21234167
Empirical Formula: C16H16N2O5S
Molecular Weight: 348.3747
Nominal Mass: 348 Da
Average Mass: 348.3747 Da
Monoisotopic Mass: 348.079089 Da
Quick Links: Permalink Similar Isomers
Systematic Name: (2R,5S,6R)-3,3-dimethyl-6-[(1-oxido-2-phenoxy-ethylidene)amino]-7​-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILES:
InChI: InChI=1/C16H18N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)1​7-10(19)8-23-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,2​1,22)/p-2/t11-,12-,14+/m1/s1
InChIKey: BPLBGHOLXOTWMN-NTYJVZTEBF
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(Details...) Predicted Properties
LogP: ACD/LogP: 1.94
# of Rule of 5 Violations: 0
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: 7 #H bond donors: 2
#Freely Rotating Bonds: 5 Polar Surface Area: 130.39 Å2
Index of Refraction: Molar Refractivity: cm3
Molar Volume: cm3 Polarizability: 10-24cm3
Surface Tension: dyne/cm Density: g/cm3
Flash Point: 341.7 °C Enthalpy of Vaporization: 99.5 kJ/mol
Boiling Point: 641.4 °C at 760 mmHg Vapour Pressure: 2.5E-17 mmHg at 25°C
(Details...) EPI Summary 
            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.77E-014  (Modified Grain method)
    Subcooled liquid VP: 6.81E-012 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  18.12
       log Kow used: 2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14593 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.78E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.592E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -15.811  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.771
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9396
   Biowin2 (Non-Linear Model)     :   0.9757
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4870  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8618  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3690
   Biowin6 (MITI Non-Linear Model):   0.0404
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0250
 Ready Biodegradability Prediction:   NO

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  9.08E-010 Pa (6.81E-012 mm Hg)
  Log Koa (Koawin est  ): 18.771
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.3E+003 
       Octanol/air (Koa) model:  1.45E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.4052 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.278 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  46.09
      Log Koc:  1.664 

 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: 2.96 (estimated)

 Volatilization from Water:
    Henry LC:  3.78E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.899E+014  hours   (1.208E+013 days)
    Half-Life from Model Lake : 3.163E+015  hours   (1.318E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               5.36  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.24  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.9e-006        2.56         1000       
   Water     13              900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  0.271           8.1e+003     0          
     Persistence Time: 1.77e+003 hr