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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