ChemSpider 2D Image | Methyl 8-oxobicyclo[4.2.0]octa-1,3,5-triene-2-carboxylate | C10H8O3

Methyl 8-oxobicyclo[4.2.0]octa-1,3,5-triene-2-carboxylate

  • Molecular FormulaC10H8O3
  • Average mass176.169 Da
  • Monoisotopic mass176.047348 Da
  • ChemSpider ID2034027

More details:






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

8-Oxobicyclo[4.2.0]octa-1,3,5-triène-2-carboxylate de méthyle [French] [ACD/IUPAC Name]
Bicyclo[4.2.0]octa-1,3,5-triene-2-carboxylic acid, 8-oxo-, methyl ester [ACD/Index Name]
Methyl 8-oxobicyclo[4.2.0]octa-1,3,5-triene-2-carboxylate [ACD/IUPAC Name]
Methyl-8-oxobicyclo[4.2.0]octa-1,3,5-trien-2-carboxylat [German] [ACD/IUPAC Name]
203805-67-8 [RN]
AC1MBM92
AGN-PC-0KKJ26
AKOS004907801
C10H8O3
methyl 7-oxobicyclo[4.2.0]octa-1(6),2,4-triene-5-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03848086 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 333.9±41.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.7±3.0 kJ/mol
    Flash Point: 150.5±27.7 °C
    Index of Refraction: 1.592
    Molar Refractivity: 45.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.77
    ACD/LogD (pH 5.5): 2.09
    ACD/BCF (pH 5.5): 22.78
    ACD/KOC (pH 5.5): 326.10
    ACD/LogD (pH 7.4): 2.09
    ACD/BCF (pH 7.4): 22.78
    ACD/KOC (pH 7.4): 326.10
    Polar Surface Area: 43 Å2
    Polarizability: 18.1±0.5 10-24cm3
    Surface Tension: 51.1±3.0 dyne/cm
    Molar Volume: 135.2±3.0 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) =  1.45
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  288.02  (Adapted Stein & Brown method)
        Melting Pt (deg C):  75.35  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.00123  (Modified Grain method)
        Subcooled liquid VP: 0.00368 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):  3303
           log Kow used: 1.45 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  8251.9 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.32E-008  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  8.632E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.45  (KowWin est)
      Log Kaw used:  -6.023  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  7.473
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8994
       Biowin2 (Non-Linear Model)     :   0.9911
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8527  (weeks       )
       Biowin4 (Primary Survey Model) :   3.7318  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.6189
       Biowin6 (MITI Non-Linear Model):   0.7260
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.1284
     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):  0.491 Pa (0.00368 mm Hg)
      Log Koa (Koawin est  ): 7.473
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  6.11E-006 
           Octanol/air (Koa) model:  7.29E-006 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.000221 
           Mackay model           :  0.000489 
           Octanol/air (Koa) model:  0.000583 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   1.3906 E-12 cm3/molecule-sec
          Half-Life =     7.692 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    92.298 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.000355 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  24.15
          Log Koc:  1.383 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  3.809E-002  L/mol-sec
      Kb Half-Life at pH 8:     210.612  days   
      Kb Half-Life at pH 7:       5.766  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = -0.421 (BCF = 0.3789)
           log Kow used: 1.45 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.32E-008 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  3.35E+004  hours   (1396 days)
        Half-Life from Model Lake : 3.655E+005  hours   (1.523E+004 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.96  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.87  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       0.455           185          1000       
       Water     30.4            360          1000       
       Soil      69.1            720          1000       
       Sediment  0.0703          3.24e+003    0          
         Persistence Time: 619 hr
    
    
    
    
                        

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