ChemSpider 2D Image | (2S,5R)-Benzhydryl 3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate 4-oxide | C21H21NO4S

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

  • Molecular FormulaC21H21NO4S
  • Average mass383.461 Da
  • Monoisotopic mass383.119141 Da
  • ChemSpider ID9638068
  • defined stereocentres - 2 of 3 defined stereocentres


More details:






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

(2S,5R) 4-Oxyde de 3,3-diméthyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate de diphénylméthyle [French] [ACD/IUPAC Name]
(2S,5R)-Benzhydryl 3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate 4-oxide
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-, diphenylmethyl ester, 4-oxide, (2S,5R)- [ACD/Index Name]
87579-78-0 [RN]
Diphenylmethyl (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate 4-oxide [ACD/IUPAC Name]
Diphenylmethyl-(2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-carboxylat-4-oxid [German] [ACD/IUPAC Name]
(2S,5R)-2β-[(Benzhydryloxy)carbonyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane4-oxide
(2s,5r)-3,3-dimethyl-7-oxo-4-oxide-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid diphenylmethyl ester
(2S,5R)-4-THIA-1-AZABICYCLO-[3.2.0]-HEPTANE-2-CARBOXYLIC ACID-3,3-DIMETHYL-7-OXO-DIPHENYLMETHYL ESTER-4-OXIDE
(2S,5R)-Benzhydryl3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate4-oxide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.4±0.1 g/cm3
    Boiling Point: 598.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.1±3.0 kJ/mol
    Flash Point: 315.9±30.1 °C
    Index of Refraction: 1.668
    Molar Refractivity: 103.7±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.01
    ACD/LogD (pH 5.5): 2.49
    ACD/BCF (pH 5.5): 46.30
    ACD/KOC (pH 5.5): 541.78
    ACD/LogD (pH 7.4): 2.49
    ACD/BCF (pH 7.4): 46.30
    ACD/KOC (pH 7.4): 541.78
    Polar Surface Area: 83 Å2
    Polarizability: 41.1±0.5 10-24cm3
    Surface Tension: 67.9±5.0 dyne/cm
    Molar Volume: 278.5±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) =  4.09
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  534.28  (Adapted Stein & Brown method)
        Melting Pt (deg C):  228.61  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.4E-011  (Modified Grain method)
        Subcooled liquid VP: 3.69E-009 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):  1.24
           log Kow used: 4.09 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  418.94 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.80E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  9.766E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.09  (KowWin est)
      Log Kaw used:  -13.133  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  17.223
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0216
       Biowin2 (Non-Linear Model)     :   0.9980
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2697  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5852  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2272
       Biowin6 (MITI Non-Linear Model):   0.0345
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.5793
     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):  4.92E-007 Pa (3.69E-009 mm Hg)
      Log Koa (Koawin est  ): 17.223
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  6.1 
           Octanol/air (Koa) model:  4.1E+004 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.995 
           Mackay model           :  0.998 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 124.2321 E-12 cm3/molecule-sec
          Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.033 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.654E+004
          Log Koc:  4.219 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  1.034E-004  L/mol-sec
      Kb Half-Life at pH 8:     212.369  years  
      Kb Half-Life at pH 7:    2123.694  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 2.451 (BCF = 282.5)
           log Kow used: 4.09 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.8E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  6.37E+011  hours   (2.654E+010 days)
        Half-Life from Model Lake : 6.949E+012  hours   (2.895E+011 days)
    
     Removal In Wastewater Treatment:
        Total removal:              34.34  percent
        Total biodegradation:        0.35  percent
        Total sludge adsorption:    33.98  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       4.71e-006       2.07         1000       
       Water     10.8            900          1000       
       Soil      86              1.8e+003     1000       
       Sediment  3.15            8.1e+003     0          
         Persistence Time: 1.9e+003 hr
    
    
    
    
                        

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