ChemSpider 2D Image | 4-(Methoxycarbonyl)phenyl 4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate | C19H20O6

4-(Methoxycarbonyl)phenyl 4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate

  • Molecular FormulaC19H20O6
  • Average mass344.358 Da
  • Monoisotopic mass344.125977 Da
  • ChemSpider ID3915679

More details:






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

4-(Methoxycarbonyl)phenyl 4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate [ACD/IUPAC Name]
4-(Methoxycarbonyl)phenyl-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptan-1-carboxylat [German] [ACD/IUPAC Name]
4,7,7-Triméthyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate de 4-(méthoxycarbonyl)phényle [French] [ACD/IUPAC Name]
Bicyclo[2.2.1]heptane-1-carboxylic acid, 4,7,7-trimethyl-2,3-dioxo-, 4-(methoxycarbonyl)phenyl ester [ACD/Index Name]
(4-methoxycarbonylphenyl) 1,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-4-carboxylate
622355-80-0 [RN]
C19H20O6
MFCD06289867

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

Density: 1.3±0.1 g/cm3
Boiling Point: 460.9±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.2±3.0 kJ/mol
Flash Point: 202.1±24.6 °C
Index of Refraction: 1.565
Molar Refractivity: 87.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.60
ACD/LogD (pH 5.5): 2.81
ACD/BCF (pH 5.5): 80.84
ACD/KOC (pH 5.5): 807.37
ACD/LogD (pH 7.4): 2.81
ACD/BCF (pH 7.4): 80.84
ACD/KOC (pH 7.4): 807.37
Polar Surface Area: 87 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 51.0±3.0 dyne/cm
Molar Volume: 267.2±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) =  1.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-007  (Modified Grain method)
    Subcooled liquid VP: 2.46E-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):  517.2
       log Kow used: 1.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.088 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.287E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.30  (KowWin est)
  Log Kaw used:  -10.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.613
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3802
   Biowin2 (Non-Linear Model)     :   0.7518
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0822  (months      )
   Biowin4 (Primary Survey Model) :   3.3485  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6519
   Biowin6 (MITI Non-Linear Model):   0.4267
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7629
 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):  0.000328 Pa (2.46E-006 mm Hg)
  Log Koa (Koawin est  ): 11.613
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00915 
       Octanol/air (Koa) model:  0.101 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.248 
       Mackay model           :  0.423 
       Octanol/air (Koa) model:  0.89 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.4635 E-12 cm3/molecule-sec
      Half-Life =     1.433 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.197 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.335 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  60.39
      Log Koc:  1.781 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.002E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.453  days   
  Kb Half-Life at pH 7:       5.488  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.303 (BCF = 2.009)
       log Kow used: 1.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.13E+008  hours   (3.804E+007 days)
    Half-Life from Model Lake :  9.96E+009  hours   (4.15E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       1.65e-005       34.4         1000       
   Water     38.7            1.44e+003    1000       
   Soil      61.3            2.88e+003    1000       
   Sediment  0.0903          1.3e+004     0          
     Persistence Time: 1.39e+003 hr




                    

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