ChemSpider 2D Image | 4-(Methoxycarbonyl)-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl 2-oxo-2H-chromene-3-carboxylate | C22H24O6

4-(Methoxycarbonyl)-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl 2-oxo-2H-chromene-3-carboxylate

  • Molecular FormulaC22H24O6
  • Average mass384.422 Da
  • Monoisotopic mass384.157288 Da
  • ChemSpider ID2219255

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

2H-1-Benzopyran-3-carboxylic acid, 2-oxo-, 4-(methoxycarbonyl)-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester [ACD/Index Name]
2-Oxo-2H-chromène-3-carboxylate de 4-(méthoxycarbonyl)-1,7,7-triméthylbicyclo[2.2.1]hept-2-yle [French] [ACD/IUPAC Name]
4-(Methoxycarbonyl)-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl 2-oxo-2H-chromene-3-carboxylate [ACD/IUPAC Name]
4-(Methoxycarbonyl)-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl-2-oxo-2H-chromen-3-carboxylat [German] [ACD/IUPAC Name]
(4-methoxycarbonyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-oxochromene-3-carboxylate
[(1R,2S,4S)-4-methoxycarbonyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-oxochromene-3-carboxylate
1005127-88-7 [RN]
4-(methoxycarbonyl)-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl 2-oxochromene-3-carboxylate
AC1MH4HM
AGN-PC-0JZMTQ
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/41726116 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 498.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.7±3.0 kJ/mol
    Flash Point: 216.7±28.8 °C
    Index of Refraction: 1.584
    Molar Refractivity: 100.0±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.94
    ACD/LogD (pH 5.5): 3.93
    ACD/BCF (pH 5.5): 572.11
    ACD/KOC (pH 5.5): 3276.48
    ACD/LogD (pH 7.4): 3.93
    ACD/BCF (pH 7.4): 572.11
    ACD/KOC (pH 7.4): 3276.48
    Polar Surface Area: 79 Å2
    Polarizability: 39.6±0.5 10-24cm3
    Surface Tension: 51.8±5.0 dyne/cm
    Molar Volume: 298.9±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) =  4.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.11E-009  (Modified Grain method)
    Subcooled liquid VP: 2.27E-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):  1.213
       log Kow used: 4.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.74225 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.17E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.131E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.10  (KowWin est)
  Log Kaw used:  -8.598  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.698
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5353
   Biowin2 (Non-Linear Model)     :   0.9902
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1339  (months      )
   Biowin4 (Primary Survey Model) :   3.5197  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9148
   Biowin6 (MITI Non-Linear Model):   0.7558
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7452
 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):  3.03E-005 Pa (2.27E-007 mm Hg)
  Log Koa (Koawin est  ): 12.698
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0991 
       Octanol/air (Koa) model:  1.22 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.782 
       Mackay model           :  0.888 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.9738 E-12 cm3/molecule-sec
      Half-Life =     0.564 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.765 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.835 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.006E+005
      Log Koc:  5.003 

 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 = 2.454 (BCF = 284.6)
       log Kow used: 4.10 (estimated)

 Volatilization from Water:
    Henry LC:  6.17E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.861E+007  hours   (7.752E+005 days)
    Half-Life from Model Lake :  2.03E+008  hours   (8.457E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              34.83  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.47  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       0.00164         6.65         1000       
   Water     8.4             1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  3.21            1.3e+004     0          
     Persistence Time: 2.93e+003 hr

    Click to predict properties on the Chemicalize site


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