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ChemSpider 2D Image | 1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl 2-methylbutanoate | C15H26O2

1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl 2-methylbutanoate

  • Molecular FormulaC15H26O2
  • Average mass238.366 Da
  • Monoisotopic mass238.193283 Da
  • ChemSpider ID19026976

More details:

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

1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl 2-methylbutanoate [ACD/IUPAC Name]
1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl-2-methylbutanoat [German] [ACD/IUPAC Name]
2-Méthylbutanoate de 1,7,7-triméthylbicyclo[2.2.1]hept-2-yle [French] [ACD/IUPAC Name]
94200-10-9 [RN]
Butanoic acid, 2-methyl-, 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester [ACD/Index Name]
1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl 3-methylbutanoate [ACD/IUPAC Name]
1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl 2-methylbutanoate
Bornyl 2-methylbutyrate
Bornyl2-methylbutyrate
Isobornyl 2-methyl butyrate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

Density: 1.0±0.1 g/cm3
Boiling Point: 260.6±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.8±3.0 kJ/mol
Flash Point: 117.3±6.0 °C
Index of Refraction: 1.478
Molar Refractivity: 69.2±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.01
ACD/LogD (pH 5.5): 4.72
ACD/BCF (pH 5.5): 2289.97
ACD/KOC (pH 5.5): 8842.24
ACD/LogD (pH 7.4): 4.72
ACD/BCF (pH 7.4): 2289.97
ACD/KOC (pH 7.4): 8842.24
Polar Surface Area: 26 Å2
Polarizability: 27.4±0.5 10-24cm3
Surface Tension: 32.6±5.0 dyne/cm
Molar Volume: 244.4±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) =  5.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  268.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  56.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00529  (Modified Grain method)
    Subcooled liquid VP: 0.0104 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):  0.8885
       log Kow used: 5.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1187 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-003  atm-m3/mole
   Group Method:   4.15E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.867E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.26  (KowWin est)
  Log Kaw used:  -1.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.640
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4404
   Biowin2 (Non-Linear Model)     :   0.5639
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3884  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4259  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5668
   Biowin6 (MITI Non-Linear Model):   0.4417
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4794
 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):  1.39 Pa (0.0104 mm Hg)
  Log Koa (Koawin est  ): 6.640
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16E-006 
       Octanol/air (Koa) model:  1.07E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.81E-005 
       Mackay model           :  0.000173 
       Octanol/air (Koa) model:  8.57E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.9222 E-12 cm3/molecule-sec
      Half-Life =     1.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.936 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000126 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2989
      Log Koc:  3.476 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.148E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.913  years  
  Kb Half-Life at pH 7:      19.133  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.348 (BCF = 2227)
       log Kow used: 5.26 (estimated)

 Volatilization from Water:
    Henry LC:  0.000415 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.754  hours
    Half-Life from Model Lake :      170.4  hours   (7.1 days)

 Removal In Wastewater Treatment:
    Total removal:              84.98  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    82.45  percent
    Total to Air:                1.83  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.938           25.9         1000       
   Water     6.97            900          1000       
   Soil      64.4            1.8e+003     1000       
   Sediment  27.7            8.1e+003     0          
     Persistence Time: 1.34e+003 hr

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