ChemSpider 2D Image | penicillanic acid | C8H11NO3S

penicillanic acid

  • Molecular FormulaC8H11NO3S
  • Average mass201.243 Da
  • Monoisotopic mass201.045959 Da
  • ChemSpider ID6626

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

Featured data source
The Merck Index Online

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

(2S,5R)-3,3-Dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-carbonsäure [German] [ACD/IUPAC Name]
(2S,5R)-3,3-Dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid [ACD/IUPAC Name]
201-750-3 [EINECS]
4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-, (2S-cis)-
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-, (2S,5R)- [ACD/Index Name]
87-53-6 [RN]
Acide (2S,5R)-3,3-diméthyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylique [French] [ACD/IUPAC Name]
penicillanic acid
(2S,5R)-7-keto-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
(2S-cis)-3,3-Dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid
More...

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

PIS09H0QIX [DBID]
BRN 0742174 [DBID]
CCRIS 4739 [DBID]
HSDB 2091 [DBID]
NCGC00091760-01 [DBID]
NSC7641 [DBID]
UNII:PIS09H0QIX [DBID]
UNII-PIS09H0QIX [DBID]
ZINC03860406 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 423.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 74.4±6.0 kJ/mol
Flash Point: 210.1±28.7 °C
Index of Refraction: 1.624
Molar Refractivity: 48.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.27
ACD/LogD (pH 5.5): -2.57
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 83 Å2
Polarizability: 19.3±0.5 10-24cm3
Surface Tension: 64.1±5.0 dyne/cm
Molar Volume: 137.7±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) =  1.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.12E-006  (Modified Grain method)
    Subcooled liquid VP: 5.78E-005 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):  1401
       log Kow used: 1.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.6025e+005 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 :   1.37E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.897E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.74  (KowWin est)
  Log Kaw used:  -9.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.992
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7506
   Biowin2 (Non-Linear Model)     :   0.8535
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8527  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9950  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5343
   Biowin6 (MITI Non-Linear Model):   0.2998
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0795
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00771 Pa (5.78E-005 mm Hg)
  Log Koa (Koawin est  ): 10.992
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000389 
       Octanol/air (Koa) model:  0.0241 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0139 
       Mackay model           :  0.0302 
       Octanol/air (Koa) model:  0.658 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.8512 E-12 cm3/molecule-sec
      Half-Life =     0.188 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.258 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.022 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 1.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.062E+007  hours   (2.526E+006 days)
    Half-Life from Model Lake : 6.614E+008  hours   (2.756E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       0.00028         4.51         1000       
   Water     26              360          1000       
   Soil      74              720          1000       
   Sediment  0.072           3.24e+003    0          
     Persistence Time: 679 hr

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