ChemSpider 2D Image | 3,3-Dimethyl-7-oxo-6-{[{[(2-oxoimidazolidin-1-ium-1-yl)carbonyl]amino}(phenyl)acetyl]amino}-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate | C20H23N5O6S

3,3-Dimethyl-7-oxo-6-{[{[(2-oxoimidazolidin-1-ium-1-yl)carbonyl]amino}(phenyl)acetyl]amino}-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

  • Molecular FormulaC20H23N5O6S
  • Average mass461.491 Da
  • Monoisotopic mass461.136902 Da
  • ChemSpider ID21234437

More details:

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

3,3-Diméthyl-7-oxo-6-[(2-{[(2-oxoimidazolidin-1-ium-1-yl)carbonyl]amino}-2-phénylacétyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate [French] [ACD/IUPAC Name]
3,3-Dimethyl-7-oxo-6-{[{[(2-oxoimidazolidin-1-ium-1-yl)carbonyl]amino}(phenyl)acetyl]amino}-4-thia-1-azabicyclo[3.2.0]heptan-2-carboxylat [German] [ACD/IUPAC Name]
3,3-Dimethyl-7-oxo-6-{[{[(2-oxoimidazolidin-1-ium-1-yl)carbonyl]amino}(phenyl)acetyl]amino}-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate [ACD/IUPAC Name]
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-[[2-[[(2-oxo-1-imidazolidinyl)carbonyl]amino]-2-phenylacetyl]amino]- [ACD/Index Name]
37091-66-0 [RN]
Azlocillin [USAN] [Wiki]

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

Density:
Boiling Point: 780.6±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 119.1±3.0 kJ/mol
Flash Point: 425.9±35.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 0.86
ACD/LogD (pH 5.5): -2.91
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.97
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 188 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  732.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  321.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-022  (Modified Grain method)
    Subcooled liquid VP: 2.32E-019 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):  25.54
       log Kow used: 1.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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 :   8.94E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.520E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.98  (KowWin est)
  Log Kaw used:  -23.437  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.417
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7548
   Biowin2 (Non-Linear Model)     :   0.4665
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2996  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6244  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1765
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3860
 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):  3.09E-017 Pa (2.32E-019 mm Hg)
  Log Koa (Koawin est  ): 25.417
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.7E+010 
       Octanol/air (Koa) model:  6.41E+012 
   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 = 143.1020 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.897 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    :  273.9
      Log Koc:  2.438 

 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: 1.98 (estimated)

 Volatilization from Water:
    Henry LC:  8.94E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.407E+022  hours   (5.862E+020 days)
    Half-Life from Model Lake : 1.535E+023  hours   (6.395E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               2.23  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.13  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       8.65e-006       1.79         1000       
   Water     23.4            900          1000       
   Soil      76.5            1.8e+003     1000       
   Sediment  0.0882          8.1e+003     0          
     Persistence Time: 1.41e+003 hr

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