ChemSpider 2D Image | (1S,2R,5R)-5-Isopropenyl-2-methylcyclohexyl acetate | C12H20O2

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

  • Molecular FormulaC12H20O2
  • Average mass196.286 Da
  • Monoisotopic mass196.146332 Da
  • ChemSpider ID5414456

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1S,2R,5R)-2-Methyl-5-(1-methylethenyl)cyclohexyl acetate
(1S,2R,5R)-5-Isopropenyl-2-methylcyclohexyl acetate [ACD/IUPAC Name]
(1S,2R,5R)-5-Isopropenyl-2-methylcyclohexyl-acetat [German] [ACD/IUPAC Name]
Acétate de (1S,2R,5R)-5-isopropényl-2-méthylcyclohexyle [French] [ACD/IUPAC Name]
Cyclohexanol, 2-methyl-5-(1-methylethenyl)-, acetate, (1S,2R,5R)- [ACD/Index Name]
L6TJ A1 BOV1 DY1&U1 &&(1S,2R,5R)- Form [WLN]

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

ZINC03861397 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 233.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 47.0±3.0 kJ/mol
Flash Point: 90.0±0.0 °C
Index of Refraction: 1.458
Molar Refractivity: 56.9±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): 4.02
ACD/BCF (pH 5.5): 670.90
ACD/KOC (pH 5.5): 3672.17
ACD/LogD (pH 7.4): 4.02
ACD/BCF (pH 7.4): 670.90
ACD/KOC (pH 7.4): 3672.17
Polar Surface Area: 26 Å2
Polarizability: 22.6±0.5 10-24cm3
Surface Tension: 29.5±5.0 dyne/cm
Molar Volume: 208.5±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) =  4.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  239.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  1.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0485  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8.307
       log Kow used: 4.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  54.014 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.71E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.508E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.38  (KowWin est)
  Log Kaw used:  -1.448  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.828
      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)    :   0.5820
   Biowin6 (MITI Non-Linear Model):   0.4358
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3805
 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):  6.19 Pa (0.0464 mm Hg)
  Log Koa (Koawin est  ): 5.828
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.85E-007 
       Octanol/air (Koa) model:  1.65E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.75E-005 
       Mackay model           :  3.88E-005 
       Octanol/air (Koa) model:  1.32E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.5507 E-12 cm3/molecule-sec
      Half-Life =     0.161 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.929 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 2.82E-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 :  3.014E-002  L/mol-sec
  Kb Half-Life at pH 8:     266.184  days   
  Kb Half-Life at pH 7:       7.288  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.673 (BCF = 470.5)
       log Kow used: 4.38 (estimated)

 Volatilization from Water:
    Henry LC:  0.000871 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.371  hours
    Half-Life from Model Lake :      143.3  hours   (5.973 days)

 Removal In Wastewater Treatment:
    Total removal:              59.45  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    45.13  percent
    Total to Air:               13.92  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.495           3.3          1000       
   Water     15.8            360          1000       
   Soil      79.1            720          1000       
   Sediment  4.63            3.24e+003    0          
     Persistence Time: 431 hr

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