ChemSpider 2D Image | 1,6-Dimethyl-2-carbomethoxy-5-isopropenyl-5-norbornene | C14H20O2

1,6-Dimethyl-2-carbomethoxy-5-isopropenyl-5-norbornene

  • Molecular FormulaC14H20O2
  • Average mass220.307 Da
  • Monoisotopic mass220.146332 Da
  • ChemSpider ID99908

More details:

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

1,6-Dimethyl-2-carbomethoxy-5-isopropenyl-5-norbornene
272-085-4 [EINECS]
5-Isopropényl-1,6-diméthylbicyclo[2.2.1]hept-5-ène-2-carboxylate de méthyle [French] [ACD/IUPAC Name]
Bicyclo(2.2.1)hept-5-ene-2-carboxylic acid, 1,6-dimethyl-5-(1-methylethenyl)-, methyl ester
Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 1,6-dimethyl-5-(1-methylethenyl)-, methyl ester [ACD/Index Name]
Methyl 1,6-dimethyl-5-(1-methylvinyl)bicyclo(2.2.1)hept-5-ene-2-carboxylate
Methyl 1,6-dimethyl-5-(prop-1-en-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
Methyl 5-isopropenyl-1,6-dimethylbicyclo[2.2.1]hept-5-ene-2-carboxylate [ACD/IUPAC Name]
Methyl-5-isopropenyl-1,6-dimethylbicyclo[2.2.1]hept-5-en-2-carboxylat [German] [ACD/IUPAC Name]
68698-57-7 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 282.4±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.1±3.0 kJ/mol
Flash Point: 116.8±9.0 °C
Index of Refraction: 1.511
Molar Refractivity: 63.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.05
ACD/LogD (pH 5.5): 3.62
ACD/BCF (pH 5.5): 334.48
ACD/KOC (pH 5.5): 2231.26
ACD/LogD (pH 7.4): 3.62
ACD/BCF (pH 7.4): 334.48
ACD/KOC (pH 7.4): 2231.26
Polar Surface Area: 26 Å2
Polarizability: 25.2±0.5 10-24cm3
Surface Tension: 34.6±3.0 dyne/cm
Molar Volume: 212.4±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) =  4.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  268.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  61.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00469  (Modified Grain method)
    Subcooled liquid VP: 0.0101 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):  2.909
       log Kow used: 4.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.332 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.76E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.674E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.77  (KowWin est)
  Log Kaw used:  -1.559  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.329
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6329
   Biowin2 (Non-Linear Model)     :   0.9035
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6404  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6054  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5464
   Biowin6 (MITI Non-Linear Model):   0.3451
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0472
 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):  1.35 Pa (0.0101 mm Hg)
  Log Koa (Koawin est  ): 6.329
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23E-006 
       Octanol/air (Koa) model:  5.24E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.05E-005 
       Mackay model           :  0.000178 
       Octanol/air (Koa) model:  4.19E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 263.9245 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.179 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   222.446243 E-17 cm3/molecule-sec
      Half-Life =     0.005 Days (at 7E11 mol/cm3)
      Half-Life =      7.419 Min
   Fraction sorbed to airborne particulates (phi): 0.000129 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1805
      Log Koc:  3.257 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.368E-002  L/mol-sec
  Kb Half-Life at pH 8:     149.445  days   
  Kb Half-Life at pH 7:       4.092  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.971 (BCF = 935.2)
       log Kow used: 4.77 (estimated)

 Volatilization from Water:
    Henry LC:  0.000676 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        2.8  hours
    Half-Life from Model Lake :        155  hours   (6.459 days)

 Removal In Wastewater Treatment:
    Total removal:              72.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    65.32  percent
    Total to Air:                6.78  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00735         0.11         1000       
   Water     8.47            900          1000       
   Soil      79.8            1.8e+003     1000       
   Sediment  11.7            8.1e+003     0          
     Persistence Time: 1.07e+003 hr

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