ChemSpider 2D Image | carfecillin | C23H22N2O6S

carfecillin

  • Molecular FormulaC23H22N2O6S
  • Average mass454.496 Da
  • Monoisotopic mass454.119843 Da
  • ChemSpider ID31054
  • 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-((3-oxo-3-phenoxy-2-phenylpropanoyl)amino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic Acid
(2S,5R,6R)-3,3-Dimethyl-7-oxo-6-[(3-oxo-3-phenoxy-2-phenylpropanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptan-2-carbonsäure [German] [ACD/IUPAC Name]
(2S,5R,6R)-3,3-Dimethyl-7-oxo-6-[(3-oxo-3-phenoxy-2-phenylpropanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid [ACD/IUPAC Name]
248-171-2 [EINECS]
27025-49-6 [RN]
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[(1,3-dioxo-3-phenoxy-2-phenylpropyl)amino]-3,3-dimethyl-7-oxo-, (2S,5R,6R)- [ACD/Index Name]
Acide (2S,5R,6R)-3,3-diméthyl-7-oxo-6-[(3-oxo-3-phénoxy-2-phénylpropanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylique [French] [ACD/IUPAC Name]
carfecillin
carfecillinum [INN_la]
(2S,5R,6R)-3,3-Dimethyl-7-oxo-6-((2-phenoxycarbonyl)-2-phenylacetamido)-4-thia-1-azabicyclo(3.2.0)heptan-2-carbonsaeure
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1095507 [DBID]
C11752 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 770.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 117.7±3.0 kJ/mol
Flash Point: 420.0±32.9 °C
Index of Refraction: 1.673
Molar Refractivity: 117.5±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.80
ACD/LogD (pH 5.5): 0.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.20
ACD/LogD (pH 7.4): -0.73
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 138 Å2
Polarizability: 46.6±0.5 10-24cm3
Surface Tension: 71.7±5.0 dyne/cm
Molar Volume: 313.6±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) =  3.28
    Log Kow (Exper. database match) =  3.14
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  680.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  296.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.27E-016  (Modified Grain method)
    Subcooled liquid VP: 5.63E-013 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):  2.905
       log Kow used: 3.14 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2548.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.085E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.14  (exp database)
  Log Kaw used:  -15.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.520
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3253
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3482  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0052  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3164
   Biowin6 (MITI Non-Linear Model):   0.0234
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9154
 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):  7.51E-011 Pa (5.63E-013 mm Hg)
  Log Koa (Koawin est  ): 18.520
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4E+004 
       Octanol/air (Koa) model:  8.13E+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 =  71.2524 E-12 cm3/molecule-sec
      Half-Life =     0.150 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.801 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    :  4488
      Log Koc:  3.652 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.725E-002  L/mol-sec
  Kb Half-Life at pH 8:      82.486  days   
  Kb Half-Life at pH 7:       2.258  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.14 (expkow database)

 Volatilization from Water:
    Henry LC:  1.02E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.224E+014  hours   (5.099E+012 days)
    Half-Life from Model Lake : 1.335E+015  hours   (5.562E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               7.07  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.94  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       0.00027         3.6          1000       
   Water     12.4            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.387           8.1e+003     0          
     Persistence Time: 1.8e+003 hr




                    

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