ChemSpider 2D Image | (1R,5S)-5-Isopropenyl-2-methylenecyclohexyl acetate | C12H18O2

(1R,5S)-5-Isopropenyl-2-methylenecyclohexyl acetate

  • Molecular FormulaC12H18O2
  • Average mass194.270 Da
  • Monoisotopic mass194.130676 Da
  • ChemSpider ID554816

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1R,5S)-2-Methylene-5-(prop-1-en-2-yl)cyclohexyl acetate
(1R,5S)-5-Isopropenyl-2-methylencyclohexyl-acetat [German] [ACD/IUPAC Name]
(1R,5S)-5-Isopropenyl-2-methylenecyclohexyl acetate [ACD/IUPAC Name]
(1R,5S)-5-isopropenyl-2-methylenecyclohexyl rel-acetate
Acétate de (1R,5S)-5-isopropényl-2-méthylènecyclohexyle [French] [ACD/IUPAC Name]
Cyclohexanol, 2-methylene-5-(1-methylethenyl)-, acetate, (1R,5S)- [ACD/Index Name]
[(1S,5R)-2-methylidene-5-prop-1-en-2-ylcyclohexyl] acetate
[(1S,5R)-2-methylidene-5-prop-1-en-2-yl-cyclohexyl] ethanoate
[(1S,5R)-5-isopropenyl-2-methylene-cyclohexyl] acetate
20777-52-0 [RN]
More...

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

UNII-762CT820SM [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: 243.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.1±3.0 kJ/mol
Flash Point: 92.7±14.9 °C
Index of Refraction: 1.468
Molar Refractivity: 56.5±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.39
ACD/LogD (pH 5.5): 3.38
ACD/BCF (pH 5.5): 217.78
ACD/KOC (pH 5.5): 1641.18
ACD/LogD (pH 7.4): 3.38
ACD/BCF (pH 7.4): 217.78
ACD/KOC (pH 7.4): 1641.18
Polar Surface Area: 26 Å2
Polarizability: 22.4±0.5 10-24cm3
Surface Tension: 29.6±5.0 dyne/cm
Molar Volume: 203.0±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) =  4.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  239.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  10.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0466  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8.617
       log Kow used: 4.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  54.242 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.66E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.382E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.37  (KowWin est)
  Log Kaw used:  -1.504  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.874
      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)    :   0.5876
   Biowin6 (MITI Non-Linear Model):   0.4917
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2736
 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):  5.96 Pa (0.0447 mm Hg)
  Log Koa (Koawin est  ): 5.874
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.03E-007 
       Octanol/air (Koa) model:  1.84E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.82E-005 
       Mackay model           :  4.03E-005 
       Octanol/air (Koa) model:  1.47E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.7060 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.129 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.400000 E-17 cm3/molecule-sec
      Half-Life =     0.477 Days (at 7E11 mol/cm3)
      Half-Life =     11.460 Hrs
   Fraction sorbed to airborne particulates (phi): 2.92E-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 = 2.667 (BCF = 464.9)
       log Kow used: 4.37 (estimated)

 Volatilization from Water:
    Henry LC:  0.000766 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.488  hours
    Half-Life from Model Lake :        144  hours   (6.001 days)

 Removal In Wastewater Treatment:
    Total removal:              58.16  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    44.96  percent
    Total to Air:               12.80  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.287           1.89         1000       
   Water     16              360          1000       
   Soil      79.2            720          1000       
   Sediment  4.58            3.24e+003    0          
     Persistence Time: 431 hr

Click to predict properties on the Chemicalize site


Advertisement