ChemSpider 2D Image | Benzyl (2S,5R,6S)-6-acetoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate | C17H19NO5S

Benzyl (2S,5R,6S)-6-acetoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

  • Molecular FormulaC17H19NO5S
  • Average mass349.401 Da
  • Monoisotopic mass349.098389 Da
  • ChemSpider ID166029

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2S,5R,6S)-6-Acétoxy-3,3-diméthyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate de benzyle [French] [ACD/IUPAC Name]
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-(acetyloxy)-3,3-dimethyl-7-oxo-, phenylmethyl ester, (2S,5R,6S)- [ACD/Index Name]
benzyl (2S,5R,6S)-6-(acetyloxy)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
Benzyl (2S,5R,6S)-6-acetoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate [ACD/IUPAC Name]
Benzyl-(2S,5R,6S)-6-acetoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-carboxylat [German] [ACD/IUPAC Name]
(2S,5R,6S)-6-Acetoxy-3,3-dimethyl-7-oxo-4-thia-1-aza-bicyclo[3.2.0]heptane-2-carboxylic acid benzyl ester
4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(acetyloxy)-3,3-dimethyl-7-oxo-, phenylmethyl ester, (2S-(2α,5α,6α))-
51483-23-9 [RN]
benzyl 6-α-acetoxypenicillanate

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 494.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.2±3.0 kJ/mol
Flash Point: 252.7±28.7 °C
Index of Refraction: 1.607
Molar Refractivity: 89.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.75
ACD/LogD (pH 5.5): 2.82
ACD/BCF (pH 5.5): 82.27
ACD/KOC (pH 5.5): 817.62
ACD/LogD (pH 7.4): 2.82
ACD/BCF (pH 7.4): 82.27
ACD/KOC (pH 7.4): 817.62
Polar Surface Area: 98 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 57.0±5.0 dyne/cm
Molar Volume: 258.6±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.93E-008  (Modified Grain method)
    Subcooled liquid VP: 6.39E-007 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):  33.86
       log Kow used: 2.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  482.46 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.96E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.620E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.65  (KowWin est)
  Log Kaw used:  -9.613  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.263
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0839
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4631  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8584  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5783
   Biowin6 (MITI Non-Linear Model):   0.2248
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1090
 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):  8.52E-005 Pa (6.39E-007 mm Hg)
  Log Koa (Koawin est  ): 12.263
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0352 
       Octanol/air (Koa) model:  0.45 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.56 
       Mackay model           :  0.738 
       Octanol/air (Koa) model:  0.973 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.5183 E-12 cm3/molecule-sec
      Half-Life =     0.177 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.121 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.649 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  910.7
      Log Koc:  2.959 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.914E-003  L/mol-sec
  Kb Half-Life at pH 8:       7.536  years  
  Kb Half-Life at pH 7:      75.364  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.343 (BCF = 22.04)
       log Kow used: 2.65 (estimated)

 Volatilization from Water:
    Henry LC:  5.96E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.836E+008  hours   (7.651E+006 days)
    Half-Life from Model Lake : 2.003E+009  hours   (8.347E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.50  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       0.000126        4.24         1000       
   Water     14.8            900          1000       
   Soil      85.1            1.8e+003     1000       
   Sediment  0.161           8.1e+003     0          
     Persistence Time: 1.7e+003 hr

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