ChemSpider 2D Image | fenbenicillin | C22H22N2O5S

fenbenicillin

  • Molecular FormulaC22H22N2O5S
  • Average mass426.486 Da
  • Monoisotopic mass426.124939 Da
  • ChemSpider ID64260

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

(2S,5R,6R)-3,3-Dimethyl-7-oxo-6-(2-phenoxy-2-phenylacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
(2S,5R,6R)-3,3-Dimethyl-7-oxo-6-{[phenoxy(phenyl)acetyl]amino}-4-thia-1-azabicyclo[3.2.0]heptan-2-carbonsäure [German] [ACD/IUPAC Name]
(2S,5R,6R)-3,3-Dimethyl-7-oxo-6-{[phenoxy(phenyl)acetyl]amino}-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid [ACD/IUPAC Name]
[2S-(2a,5a,6b)]-3,3-Dimethyl-7-oxo-6-[(phenoxyphenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic Acid
1177-30-6 [RN]
1926-48-3 [RN]
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-[(2-phenoxy-2-phenylacetyl)amino]-, (2S,5R,6R)- [ACD/Index Name]
6-(a-Phenoxyphenylacetamido)penicillanic Acid
Acide (2S,5R,6R)-3,3-diméthyl-7-oxo-6-[(2-phénoxy-2-phénylacétyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylique [French] [ACD/IUPAC Name]
a-Phenoxybenzylpenicillin
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1377 [DBID]
641EDA6X6L [DBID]
UNII:641EDA6X6L [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: 736.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.7±3.0 kJ/mol
Flash Point: 399.1±32.9 °C
Index of Refraction: 1.674
Molar Refractivity: 112.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.41
ACD/LogD (pH 5.5): 0.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.24
ACD/LogD (pH 7.4): -0.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 121 Å2
Polarizability: 44.7±0.5 10-24cm3
Surface Tension: 69.2±5.0 dyne/cm
Molar Volume: 300.6±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) =  3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  654.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.6E-015  (Modified Grain method)
    Subcooled liquid VP: 2.72E-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):  2.133
       log Kow used: 3.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1002 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 :   3.57E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.471E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (KowWin est)
  Log Kaw used:  -13.836  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.336
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2417
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2866  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9623  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2512
   Biowin6 (MITI Non-Linear Model):   0.0172
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7948
 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):  3.63E-010 Pa (2.72E-012 mm Hg)
  Log Koa (Koawin est  ): 17.336
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.27E+003 
       Octanol/air (Koa) model:  5.32E+004 
   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 =  99.1700 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.294 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    :  6818
      Log Koc:  3.834 

 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: 3.50 (estimated)

 Volatilization from Water:
    Henry LC:  3.57E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.387E+012  hours   (1.411E+011 days)
    Half-Life from Model Lake : 3.695E+013  hours   (1.539E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              13.03  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.85  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       0.00175         2.59         1000       
   Water     11.7            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.848           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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