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ChemSpider 2D Image | clavulanic acid | C8H9NO5

clavulanic acid

  • Molecular FormulaC8H9NO5
  • Average mass199.161 Da
  • Monoisotopic mass199.048065 Da
  • ChemSpider ID4444466
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres


More details:



Featured data source



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

(2R,3Z,5R)-3-(2-Hydroxyethyliden)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-2-carbonsäure [German] [ACD/IUPAC Name]
(2R,3Z,5R)-3-(2-Hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid [ACD/IUPAC Name]
[2R-(2a,3Z,5a)]-3-(2-Hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
23521W1S24
4948
4-Oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3-(2-hydroxyethylidene)-7-oxo-, (2R,3Z,5R)- [ACD/Index Name]
Acide (2R,3Z,5R)-3-(2-hydroxyéthylidène)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylique [French] [ACD/IUPAC Name]
acide clavulanique [French] [INN]
acido clavulanico [Spanish] [INN]
acidum clavulanicum [Latin]
More...

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

AIDS044773 [DBID]
AIDS-044773 [DBID]
BRL 14151 [DBID]
BRN 0787059 [DBID]
C06662 [DBID]
CCRIS 937 [DBID]
CHEBI:3736 [DBID]
MM 14151 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 545.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 94.8±6.0 kJ/mol
Flash Point: 283.9±30.1 °C
Index of Refraction: 1.644
Molar Refractivity: 43.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -1.98
ACD/LogD (pH 5.5): -3.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.72
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 87 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 82.3±5.0 dyne/cm
Molar Volume: 120.3±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) =  -2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.45E-009  (Modified Grain method)
    Subcooled liquid VP: 1.58E-007 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):  1e+006
       log Kow used: -2.04 (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:
       Vinyl/Allyl Ethers-acid
       Vinyl/Allyl Alcohols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.428E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.04  (KowWin est)
  Log Kaw used:  -14.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.136
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7469
   Biowin2 (Non-Linear Model)     :   0.7691
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2207  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2711  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6902
   Biowin6 (MITI Non-Linear Model):   0.5322
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2418
 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):  2.11E-005 Pa (1.58E-007 mm Hg)
  Log Koa (Koawin est  ): 12.136
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.142 
       Octanol/air (Koa) model:  0.336 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.837 
       Mackay model           :  0.919 
       Octanol/air (Koa) model:  0.964 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 160.8674 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.798 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    36.968750 E-17 cm3/molecule-sec
      Half-Life =     0.031 Days (at 7E11 mol/cm3)
      Half-Life =     44.639 Min
   Fraction sorbed to airborne particulates (phi): 0.878 (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: -2.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.069E+012  hours   (2.112E+011 days)
    Half-Life from Model Lake :  5.53E+013  hours   (2.304E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       2.89e-008       0.507        1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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