ChemSpider 2D Image | Carvyl formate | C11H16O2

Carvyl formate

  • Molecular FormulaC11H16O2
  • Average mass180.243 Da
  • Monoisotopic mass180.115036 Da
  • ChemSpider ID108670

More details:

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

249-529-0 [EINECS]
29239-07-4 [RN]
2-Cyclohexen-1-ol, 2-methyl-5-(1-methylethenyl)-, 1-formate
2-Cyclohexen-1-ol, 2-methyl-5-(1-methylethenyl)-, formate [ACD/Index Name]
2-Methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-yl formate
5-Isopropenyl-2-methyl-2-cyclohexen-1-yl formate [ACD/IUPAC Name]
5-Isopropenyl-2-methyl-2-cyclohexen-1-ylformiat [German] [ACD/IUPAC Name]
Carvyl formate
Formiate de 5-isopropényl-2-méthyl-2-cyclohexén-1-yle [French] [ACD/IUPAC Name]
2-methyl-5-(1-methylvinyl)cyclohex-2-en-1-yl formate

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

Density: 1.0±0.1 g/cm3
Boiling Point: 238.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.5±3.0 kJ/mol
Flash Point: 91.4±24.7 °C
Index of Refraction: 1.477
Molar Refractivity: 52.2±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.11
ACD/LogD (pH 5.5): 3.24
ACD/BCF (pH 5.5): 169.59
ACD/KOC (pH 5.5): 1372.19
ACD/LogD (pH 7.4): 3.24
ACD/BCF (pH 7.4): 169.59
ACD/KOC (pH 7.4): 1372.19
Polar Surface Area: 26 Å2
Polarizability: 20.7±0.5 10-24cm3
Surface Tension: 30.9±5.0 dyne/cm
Molar Volume: 184.8±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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  228.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  9.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0838  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  34.63
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  140.25 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.739E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -1.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.045
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8359
   Biowin2 (Non-Linear Model)     :   0.9893
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9411  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8166  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6034
   Biowin6 (MITI Non-Linear Model):   0.5267
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4671
 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):  10.5 Pa (0.0789 mm Hg)
  Log Koa (Koawin est  ): 5.045
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.85E-007 
       Octanol/air (Koa) model:  2.72E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.03E-005 
       Mackay model           :  2.28E-005 
       Octanol/air (Koa) model:  2.18E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 147.8868 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): 1.66E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  382.9
      Log Koc:  2.583 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.765E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.131  days   
  Kb Half-Life at pH 7:      21.305  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.185 (BCF = 153.3)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  0.00124 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.004  hours
    Half-Life from Model Lake :      134.4  hours   (5.601 days)

 Removal In Wastewater Treatment:
    Total removal:              44.95  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    17.05  percent
    Total to Air:               27.72  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.085           0.458        1000       
   Water     17.2            360          1000       
   Soil      81.4            720          1000       
   Sediment  1.28            3.24e+003    0          
     Persistence Time: 387 hr

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