ChemSpider 2D Image | (2'S,3R,5'R)-3-Chloro-3',3'-dimethyl-7'-oxo-3-(phenylcarbamoyl)spiro[oxirane-2,6'-[4]thia[1]azabicyclo[3.2.0]heptane]-2'-carboxylic acid | C16H15ClN2O5S

(2'S,3R,5'R)-3-Chloro-3',3'-dimethyl-7'-oxo-3-(phenylcarbamoyl)spiro[oxirane-2,6'-[4]thia[1]azabicyclo[3.2.0]heptane]-2'-carboxylic acid

  • Molecular FormulaC16H15ClN2O5S
  • Average mass382.819 Da
  • Monoisotopic mass382.039032 Da
  • ChemSpider ID2340132
  • defined stereocentres - 3 of 4 defined stereocentres


More details:






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

(2'S,3R,5'R)-3-Chloro-3',3'-dimethyl-7'-oxo-3-(phenylcarbamoyl)spiro[oxirane-2,6'-[4]thia[1]azabicyclo[3.2.0]heptane]-2'-carboxylic acid [ACD/IUPAC Name]
Spiro[oxirane-2,6'-[4]thia[1]azabicyclo[3.2.0]heptane]-2'-carboxylic acid, 3-chloro-3',3'-dimethyl-7'-oxo-3-[(phenylamino)carbonyl]-, (2'S,3R,5'R)- [ACD/Index Name]
115937-29-6 [RN]
3-chloro-3',3'-dimethyl-7'-oxo-3-((phenylamino)carbonyl)spiro(oxirane-2,6'-(4)thia(1)azabicyclo(
3-CHLORO-3',3'-DIMETHYL-7'-OXO-3-((PHENYLAMINO)CARBONYL)SPIRO(OXIRANE-2,6'-(4)THIA(1)AZABICYCLO(3.2.)HEPTANE)-2'-CARBOXYLIC ACID
3-Chloro-3',3'-dimethyl-7'-oxo-3-((phenylamino)carbonyl)spiro(oxirane-2,6'-(4)thia(1)azabicyclo(3.2.0)heptane)-2'-carboxylic acid
Cpe-penicillin
Spiro(oxirane-2,6'-(4)thia(1)azabicyclo(3.2.0)heptane)-2'-carboxylic acid, 3-chloro-3',3'-dimethyl-7'-oxo-3-((phenylamino)carbonyl)-, (2'S-(2'α,5'α,6'α(S*)))-

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 717.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 110.0±3.0 kJ/mol
Flash Point: 387.4±32.9 °C
Index of Refraction: 1.705
Molar Refractivity: 90.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.24
ACD/LogD (pH 5.5): -0.61
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 125 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 79.8±5.0 dyne/cm
Molar Volume: 234.0±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) =  4.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  587.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.2E-013  (Modified Grain method)
    Subcooled liquid VP: 1.6E-010 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):  1.075
       log Kow used: 4.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10839 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Epoxides-acid
       Haloacetamides-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.23E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.437E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (KowWin est)
  Log Kaw used:  -14.670  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.840
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1758
   Biowin2 (Non-Linear Model)     :   0.0063
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8132  (months      )
   Biowin4 (Primary Survey Model) :   3.5261  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2799
   Biowin6 (MITI Non-Linear Model):   0.0083
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7267
 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):  2.13E-008 Pa (1.6E-010 mm Hg)
  Log Koa (Koawin est  ): 18.840
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  141 
       Octanol/air (Koa) model:  1.7E+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 =  69.0265 E-12 cm3/molecule-sec
      Half-Life =     0.155 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.859 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    :  14.26
      Log Koc:  1.154 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  1.283E-013  L/mol-sec
  Ka Half-Life at pH 7: 1.711E+012  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 4.17 (estimated)

 Volatilization from Water:
    Henry LC:  5.23E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.19E+013  hours   (9.126E+011 days)
    Half-Life from Model Lake : 2.389E+014  hours   (9.956E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              38.38  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    37.99  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       2.3e-006        3.72         1000       
   Water     8.26            1.44e+003    1000       
   Soil      88              2.88e+003    1000       
   Sediment  3.74            1.3e+004     0          
     Persistence Time: 2.97e+003 hr




                    

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