ChemSpider 2D Image | SULBACTAM PIVOXIL | C14H21NO7S

SULBACTAM PIVOXIL

  • Molecular FormulaC14H21NO7S
  • Average mass347.384 Da
  • Monoisotopic mass347.103882 Da
  • ChemSpider ID8173402

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S,5R) 4,4-Dioxyde de 3,3-diméthyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate de [(2,2-diméthylpropanoyl)oxy]méthyle [French] [ACD/IUPAC Name]
(2S-cis)-3,3-Dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic Acid 4,4-Dioxide (2,2-Dimethyl-1-oxopropoxy)methyl Ester
[(2,2-Dimethylpropanoyl)oxy]methyl (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate 4,4-dioxide [ACD/IUPAC Name]
[(2,2-Dimethylpropanoyl)oxy]methyl-(2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-carboxylat-4,4-dioxid [German] [ACD/IUPAC Name]
2X0WTA96KX
4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-, 4,4-dioxide, (2,2-dimethyl-1-oxopropoxy)methyl ester, (2S-cis)-
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-, (2,2-dimethyl-1-oxopropoxy)methyl ester, 4,4-dioxide, (2S,5R)- [ACD/Index Name]
69388-79-0 [RN]
Hydroxymethyl (2S,5R)-3,3-Dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate Pivalate (Ester) 4,4-Dioxide
Pivsulbactam
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CP 47904 [DBID]
CP-47904 [DBID]
D03706 [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: 537.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.4±3.0 kJ/mol
    Flash Point: 278.9±30.1 °C
    Index of Refraction: 1.538
    Molar Refractivity: 79.3±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: -0.02
    ACD/LogD (pH 5.5): 0.32
    ACD/BCF (pH 5.5): 1.02
    ACD/KOC (pH 5.5): 35.40
    ACD/LogD (pH 7.4): 0.32
    ACD/BCF (pH 7.4): 1.02
    ACD/KOC (pH 7.4): 35.40
    Polar Surface Area: 115 Å2
    Polarizability: 31.4±0.5 10-24cm3
    Surface Tension: 52.7±5.0 dyne/cm
    Molar Volume: 253.3±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) =  1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.07E-008  (Modified Grain method)
    Subcooled liquid VP: 1.03E-006 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):  198
       log Kow used: 1.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7433e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.087E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.77  (KowWin est)
  Log Kaw used:  -11.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.871
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7728
   Biowin2 (Non-Linear Model)     :   0.9958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2335  (months      )
   Biowin4 (Primary Survey Model) :   3.7030  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7241
   Biowin6 (MITI Non-Linear Model):   0.3959
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4695
 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):  0.000137 Pa (1.03E-006 mm Hg)
  Log Koa (Koawin est  ): 12.871
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0218 
       Octanol/air (Koa) model:  1.82 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.441 
       Mackay model           :  0.636 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.7691 E-12 cm3/molecule-sec
      Half-Life =     0.195 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.344 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.539 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  27.28
      Log Koc:  1.436 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.700E-001  L/mol-sec
  Kb Half-Life at pH 8:      14.073  days   
  Kb Half-Life at pH 7:     140.726  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.663 (BCF = 4.598)
       log Kow used: 1.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.625E+009  hours   (2.344E+008 days)
    Half-Life from Model Lake : 6.136E+010  hours   (2.557E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       3.17e-006       4.69         1000       
   Water     28.4            1.44e+003    1000       
   Soil      71.5            2.88e+003    1000       
   Sediment  0.0884          1.3e+004     0          
     Persistence Time: 1.69e+003 hr

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