ChemSpider 2D Image | (Benzoylamino)methyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate | C24H25N3O5S

(Benzoylamino)methyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

  • Molecular FormulaC24H25N3O5S
  • Average mass467.537 Da
  • Monoisotopic mass467.151489 Da
  • ChemSpider ID142782

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2S,5R,6R)-3,3-Diméthyl-7-oxo-6-[(2-phénylacétyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate de (benzoylamino)méthyle [French] [ACD/IUPAC Name]
(Benzoylamino)methyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate [ACD/IUPAC Name]
(Benzoylamino)methyl-(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptan-2-carboxylat [German] [ACD/IUPAC Name]
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-, (benzoylamino)methyl ester, (2S,5R,6R)- [ACD/Index Name]
(2S,5R,6R)-Benzamidomethyl 3,3-dimethyl-7-oxo-6-(2-phenylacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-((phenylacetyl)amino)-, (2S-(2α,5α,6β))-, (benzoylamino)methyl ester
51164-29-5 [RN]
Benzamidomethyl benzylpenicillinate
Benzylpenicillin-benzamidomethyl ester

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

FI 7303 [DBID]
FI-7303 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 790.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 114.9±3.0 kJ/mol
Flash Point: 431.6±32.9 °C
Index of Refraction: 1.654
Molar Refractivity: 124.3±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.31
ACD/LogD (pH 5.5): 2.76
ACD/BCF (pH 5.5): 73.44
ACD/KOC (pH 5.5): 753.80
ACD/LogD (pH 7.4): 2.76
ACD/BCF (pH 7.4): 73.44
ACD/KOC (pH 7.4): 753.78
Polar Surface Area: 130 Å2
Polarizability: 49.3±0.5 10-24cm3
Surface Tension: 65.7±5.0 dyne/cm
Molar Volume: 339.3±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) =  2.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  724.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  317.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91E-017  (Modified Grain method)
    Subcooled liquid VP: 3.73E-014 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):  22.38
       log Kow used: 2.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1079.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.91E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.250E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.00  (KowWin est)
  Log Kaw used:  -15.697  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.697
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4565
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9006  (months      )
   Biowin4 (Primary Survey Model) :   3.8062  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2265
   Biowin6 (MITI Non-Linear Model):   0.0132
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6844
 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):  4.97E-012 Pa (3.73E-014 mm Hg)
  Log Koa (Koawin est  ): 17.697
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.03E+005 
       Octanol/air (Koa) model:  1.22E+005 
   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 =  79.8395 E-12 cm3/molecule-sec
      Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.608 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    :  2.418E+004
      Log Koc:  4.383 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.964E-004  L/mol-sec
  Kb Half-Life at pH 8:     111.839  years  
  Kb Half-Life at pH 7:    1118.387  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.844 (BCF = 6.98)
       log Kow used: 2.01 (estimated)

 Volatilization from Water:
    Henry LC:  4.91E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.578E+014  hours   (1.074E+013 days)
    Half-Life from Model Lake : 2.813E+015  hours   (1.172E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.15  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       0.0021          3.22         1000       
   Water     23.3            1.44e+003    1000       
   Soil      76.7            2.88e+003    1000       
   Sediment  0.0919          1.3e+004     0          
     Persistence Time: 1.87e+003 hr

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