ChemSpider 2D Image | (-)-Carvyl acetate | C12H18O2

(-)-Carvyl acetate

  • Molecular FormulaC12H18O2
  • Average mass194.270 Da
  • Monoisotopic mass194.130676 Da
  • ChemSpider ID7058

More details:

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

2-Methyl-5-(1-methylethenyl)-2-cyclohexen-1-ol acetate
(-)-Carvyl acetate
2-Cyclohexen-1-ol, 2-methyl-5-(1-methylethenyl)-, acetate [ACD/Index Name]
2-methyl-5-(1-methylethenyl)cyclohex-2-en-1-yl acetate
2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-yl acetate
5-Isopropenyl-2-methyl-2-cyclohexen-1-yl acetate [ACD/IUPAC Name]
5-Isopropenyl-2-methyl-2-cyclohexen-1-yl-acetat [German] [ACD/IUPAC Name]
5-Isopropenyl-2-methylcyclohex-2-en-1-yl acetate
Acétate de 5-isopropényl-2-méthyl-2-cyclohexén-1-yle [French] [ACD/IUPAC Name]
(−)-Carvyl acetate

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

BRN 2330666 [DBID]
FEMA No. 2250 [DBID]
NCGC00091401-01 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 300.2±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.0±3.0 kJ/mol
Flash Point: 97.8±0.0 °C
Index of Refraction: 1.475
Molar Refractivity: 56.6±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.52
ACD/LogD (pH 5.5): 4.01
ACD/BCF (pH 5.5): 661.98
ACD/KOC (pH 5.5): 3637.16
ACD/LogD (pH 7.4): 4.01
ACD/BCF (pH 7.4): 661.98
ACD/KOC (pH 7.4): 3637.16
Polar Surface Area: 26 Å2
Polarizability: 22.4±0.5 10-24cm3
Surface Tension: 30.3±5.0 dyne/cm
Molar Volume: 201.0±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) =  4.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  245.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  12.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0353  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  10.06
       log Kow used: 4.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  72.14 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.04E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.970E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.29  (KowWin est)
  Log Kaw used:  -1.432  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.722
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8292
   Biowin2 (Non-Linear Model)     :   0.9870
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9101  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7964  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5620
   Biowin6 (MITI Non-Linear Model):   0.4308
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3875
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.55 Pa (0.0341 mm Hg)
  Log Koa (Koawin est  ): 5.722
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.6E-007 
       Octanol/air (Koa) model:  1.29E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.38E-005 
       Mackay model           :  5.28E-005 
       Octanol/air (Koa) model:  1.04E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 147.9290 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.868 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    44.200001 E-17 cm3/molecule-sec
      Half-Life =     0.026 Days (at 7E11 mol/cm3)
      Half-Life =     37.336 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 3.83E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  592
      Log Koc:  2.772 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.069E-002  L/mol-sec
  Kb Half-Life at pH 8:     261.386  days   
  Kb Half-Life at pH 7:       7.156  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.607 (BCF = 404.4)
       log Kow used: 4.29 (estimated)

 Volatilization from Water:
    Henry LC:  0.000904 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.325  hours
    Half-Life from Model Lake :      142.2  hours   (5.927 days)

 Removal In Wastewater Treatment:
    Total removal:              56.41  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    40.36  percent
    Total to Air:               15.69  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0731          0.458        1000       
   Water     16              360          1000       
   Soil      80.1            720          1000       
   Sediment  3.85            3.24e+003    0          
     Persistence Time: 423 hr


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