ChemSpider 2D Image | Isobornyl acetate | C12H20O2

Isobornyl acetate

  • Molecular FormulaC12H20O2
  • Average mass196.286 Da
  • Monoisotopic mass196.146332 Da
  • ChemSpider ID553137
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(1R,2R,4R)-1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl acetate [ACD/IUPAC Name]
(1R,2R,4R)-1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl-acetat [German] [ACD/IUPAC Name]
125-12-2 [RN]
204-727-6 [EINECS]
Acétate de (1R,2R,4R)-1,7,7-triméthylbicyclo[2.2.1]hept-2-yle [French] [ACD/IUPAC Name]
Bicyclo(2.2.1)heptan-2-ol, 1,7,7-trimethyl-, acetate, (1R,2R,4R)-rel-
Bicyclo[2.2.1]heptan-2-ol, 1,7,7-trimethyl-, acetate, (1R,2R,4R)- [ACD/Index Name]
Isobornyl acetate
28974-17-6 [RN]
ACETIC ACID,BORNYL ESTER
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

54T6CCU09Z [DBID]
UNII:54T6CCU09Z [DBID]
UNII-54T6CCU09Z [DBID]
ZINC00388662 [DBID]
ZINC00404304 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 223.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.0±3.0 kJ/mol
Flash Point: 87.4±6.0 °C
Index of Refraction: 1.480
Molar Refractivity: 55.3±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.60
ACD/LogD (pH 5.5): 3.51
ACD/BCF (pH 5.5): 273.10
ACD/KOC (pH 5.5): 1929.86
ACD/LogD (pH 7.4): 3.51
ACD/BCF (pH 7.4): 273.10
ACD/KOC (pH 7.4): 1929.86
Polar Surface Area: 26 Å2
Polarizability: 21.9±0.5 10-24cm3
Surface Tension: 32.7±5.0 dyne/cm
Molar Volume: 194.7±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) =  3.86
    Log Kow (Exper. database match) =  4.30
       Exper. Ref:  SIMONICH,SL ET AL. (2000)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  225.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  34.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.107  (Modified Grain method)
    MP  (exp database):  29 deg C
    BP  (exp database):  221 deg C
    VP  (exp database):  2.28E-01 mm Hg at 25 deg C
    Subcooled liquid VP: 0.25 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9.721
       log Kow used: 4.30 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42.514 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.37E-004  atm-m3/mole
   Group Method:   9.52E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.843E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (exp database)
  Log Kaw used:  -1.748  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.048
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4604
   Biowin2 (Non-Linear Model)     :   0.7015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4814  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4866  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6929
   Biowin6 (MITI Non-Linear Model):   0.6528
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2600
 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):  33.3 Pa (0.25 mm Hg)
  Log Koa (Koawin est  ): 6.048
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9E-008 
       Octanol/air (Koa) model:  2.74E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.25E-006 
       Mackay model           :  7.2E-006 
       Octanol/air (Koa) model:  2.19E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.7412 E-12 cm3/molecule-sec
      Half-Life =     1.382 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.580 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.23E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  507.3
      Log Koc:  2.705 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.548E-002  L/mol-sec
  Kb Half-Life at pH 8:      84.020  days   
  Kb Half-Life at pH 7:       2.300  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.611 (BCF = 408.3)
       log Kow used: 4.30 (expkow database)

 Volatilization from Water:
    Henry LC:  9.52E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      10.05  hours
    Half-Life from Model Lake :      227.1  hours   (9.461 days)

 Removal In Wastewater Treatment:
    Total removal:              47.09  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    44.17  percent
    Total to Air:                2.50  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.838           18.5         1000       
   Water     12.6            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  5.98            8.1e+003     0          
     Persistence Time: 1.07e+003 hr




                    

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