ChemSpider 2D Image | Bornyl valerate | C15H26O2

Bornyl valerate

  • Molecular FormulaC15H26O2
  • Average mass238.366 Da
  • Monoisotopic mass238.193283 Da
  • ChemSpider ID99452

More details:

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

1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl valerate [ACD/IUPAC Name]
1,7,7-Trimethylbicyclo[2.2.1]hept-2-ylvalerat [German] [ACD/IUPAC Name]
20279-31-6 [RN]
2-Bornyl valerate
Bornyl pentanoate
Bornyl valerate
Pentanoic acid, 1,7,7-trimethylbicyclo(2.2.1)hept-2-yl ester, endo-
Pentanoic acid, 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester [ACD/Index Name]
Pentanoic acid, 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester, endo-
Valérate de 1,7,7-triméthylbicyclo[2.2.1]hept-2-yle [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC167386 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 270.2±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.8±3.0 kJ/mol
Flash Point: 122.3±6.0 °C
Index of Refraction: 1.480
Molar Refractivity: 69.2±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.20
ACD/LogD (pH 5.5): 4.66
ACD/BCF (pH 5.5): 2067.95
ACD/KOC (pH 5.5): 8219.77
ACD/LogD (pH 7.4): 4.66
ACD/BCF (pH 7.4): 2067.95
ACD/KOC (pH 7.4): 8219.77
Polar Surface Area: 26 Å2
Polarizability: 27.4±0.5 10-24cm3
Surface Tension: 33.3±5.0 dyne/cm
Molar Volume: 243.8±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) =  5.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  277.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  65.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0026  (Modified Grain method)
    Subcooled liquid VP: 0.00625 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):  0.769
       log Kow used: 5.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2642 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:   2.68E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.060E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.33  (KowWin est)
  Log Kaw used:  -1.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.710
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5488
   Biowin2 (Non-Linear Model)     :   0.8910
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6867  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6950  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7159
   Biowin6 (MITI Non-Linear Model):   0.6693
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4997
 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):  0.833 Pa (0.00625 mm Hg)
  Log Koa (Koawin est  ): 6.710
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.6E-006 
       Octanol/air (Koa) model:  1.26E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00013 
       Mackay model           :  0.000288 
       Octanol/air (Koa) model:  0.000101 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.7843 E-12 cm3/molecule-sec
      Half-Life =     0.992 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.902 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000209 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3334
      Log Koc:  3.523 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.951E-002  L/mol-sec
  Kb Half-Life at pH 8:     162.025  days   
  Kb Half-Life at pH 7:       4.436  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.404 (BCF = 2537)
       log Kow used: 5.33 (estimated)

 Volatilization from Water:
    Henry LC:  0.000268 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      4.948  hours
    Half-Life from Model Lake :      183.4  hours   (7.643 days)

 Removal In Wastewater Treatment:
    Total removal:              86.05  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    84.24  percent
    Total to Air:                1.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.795           23.8         1000       
   Water     6.93            900          1000       
   Soil      60.6            1.8e+003     1000       
   Sediment  31.7            8.1e+003     0          
     Persistence Time: 1.43e+003 hr

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