ChemSpider 2D Image | (1R,6R)-6-Isopropyl-3-methyl-2-cyclohexen-1-yl acetate | C12H20O2

(1R,6R)-6-Isopropyl-3-methyl-2-cyclohexen-1-yl acetate

  • Molecular FormulaC12H20O2
  • Average mass196.286 Da
  • Monoisotopic mass196.146332 Da
  • ChemSpider ID4932917

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1R,6R)-6-Isopropyl-3-methyl-2-cyclohexen-1-yl acetate [ACD/IUPAC Name]
(1R,6R)-6-Isopropyl-3-methyl-2-cyclohexen-1-yl-acetat [German] [ACD/IUPAC Name]
2-Cyclohexen-1-ol, 3-methyl-6-(1-methylethyl)-, acetate, (1R,6R)- [ACD/Index Name]
Acétate de (1R,6R)-6-isopropyl-3-méthyl-2-cyclohexén-1-yle [French] [ACD/IUPAC Name]
trans-Piperitol acetate
trans-Piperitol, acetate

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

Density: 1.0±0.1 g/cm3
Boiling Point: 240.8±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.8±3.0 kJ/mol
Flash Point: 90.7±11.8 °C
Index of Refraction: 1.464
Molar Refractivity: 57.0±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.86
ACD/LogD (pH 5.5): 4.07
ACD/BCF (pH 5.5): 736.14
ACD/KOC (pH 5.5): 3924.38
ACD/LogD (pH 7.4): 4.07
ACD/BCF (pH 7.4): 736.14
ACD/KOC (pH 7.4): 3924.38
Polar Surface Area: 26 Å2
Polarizability: 22.6±0.5 10-24cm3
Surface Tension: 30.3±5.0 dyne/cm
Molar Volume: 206.5±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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  240.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  11.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0449  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9.696
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  71.837 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.196E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -1.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.676
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8283
   Biowin2 (Non-Linear Model)     :   0.9866
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9056  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7935  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4934
   Biowin6 (MITI Non-Linear Model):   0.3836
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2891
 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):  5.75 Pa (0.0431 mm Hg)
  Log Koa (Koawin est  ): 5.676
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.22E-007 
       Octanol/air (Koa) model:  1.16E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.89E-005 
       Mackay model           :  4.18E-005 
       Octanol/air (Koa) model:  9.31E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.7888 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.286 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 3.03E-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 :  2.805E-003  L/mol-sec
  Kb Half-Life at pH 8:       7.829  years  
  Kb Half-Life at pH 7:      78.287  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.612 (BCF = 409.3)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  0.00103 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.226  hours
    Half-Life from Model Lake :      141.8  hours   (5.907 days)

 Removal In Wastewater Treatment:
    Total removal:              57.91  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    40.49  percent
    Total to Air:               17.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0824          0.512        1000       
   Water     15.9            360          1000       
   Soil      80.1            720          1000       
   Sediment  3.9             3.24e+003    0          
     Persistence Time: 422 hr

Click to predict properties on the Chemicalize site


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