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ChemSpider 2D Image | (1S,2S,5S)-2-Isopropyl-5-methylcyclohexyl acetate | C12H22O2

(1S,2S,5S)-2-Isopropyl-5-methylcyclohexyl acetate

  • Molecular FormulaC12H22O2
  • Average mass198.302 Da
  • Monoisotopic mass198.161987 Da
  • ChemSpider ID10260709
  • defined stereocentres - 3 of 3 defined stereocentres


More details:





Date of deprecation: 11:04, Feb 21, 2014
Reason for deprecation: Deprecate record: there are no supporting data sources.

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

(1S,2S,5S)-2-Isopropyl-5-methylcyclohexyl acetate [ACD/IUPAC Name]
(1S,2S,5S)-2-Isopropyl-5-methylcyclohexyl-acetat [German] [ACD/IUPAC Name]
Acétate de (1S,2S,5S)-2-isopropyl-5-méthylcyclohexyle [French] [ACD/IUPAC Name]
Cyclohexanol, 5-methyl-2-(1-methylethyl)-, acetate, (1S,2S,5S)- [ACD/Index Name]
Cyclohexanol, 5-methyl-2-(1-methylethyl)-, acetate, (1α,2α,5α)-

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

Density: 0.9±0.0 g/cm3
Boiling Point: 229.1±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.0 mmHg at 25°C
Enthalpy of Vaporization: 46.6±0.0 kJ/mol
Flash Point: 92.2±0.0 °C
Index of Refraction: 1.448
Molar Refractivity: 57.3±0.0 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.10
ACD/LogD (pH 5.5): 4.10
ACD/BCF (pH 5.5): 768.42
ACD/KOC (pH 5.5): 4046.83
ACD/LogD (pH 7.4): 4.10
ACD/BCF (pH 7.4): 768.42
ACD/KOC (pH 7.4): 4046.83
Polar Surface Area: 26 Å2
Polarizability: 22.7±0.0 10-24cm3
Surface Tension: 29.5±0.0 dyne/cm
Molar Volume: 213.9±0.0 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) =  4.39
    Log Kow (Exper. database match) =  4.00
       Exper. Ref:  Griffin,S et al. (1999)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  234.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  0.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0913  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  227 deg C
    VP  (exp database):  1.04E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  17.13
       log Kow used: 4.00 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53.781 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.90E-004  atm-m3/mole
   Group Method:   8.29E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.391E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (exp database)
  Log Kaw used:  -1.393  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.393
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8273
   Biowin2 (Non-Linear Model)     :   0.9862
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9011  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7906  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5134
   Biowin6 (MITI Non-Linear Model):   0.3884
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2821
 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):  13.9 Pa (0.104 mm Hg)
  Log Koa (Koawin est  ): 5.393
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16E-007 
       Octanol/air (Koa) model:  6.07E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.81E-006 
       Mackay model           :  1.73E-005 
       Octanol/air (Koa) model:  4.85E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.4105 E-12 cm3/molecule-sec
      Half-Life =     0.581 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.972 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.26E-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 = 2.380 (BCF = 239.9)
       log Kow used: 4.00 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000829 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.432  hours
    Half-Life from Model Lake :      144.6  hours   (6.025 days)

 Removal In Wastewater Treatment:
    Total removal:              45.68  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    26.84  percent
    Total to Air:               18.58  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.9             13.9         1000       
   Water     16.4            360          1000       
   Soil      79.6            720          1000       
   Sediment  2.09            3.24e+003    0          
     Persistence Time: 419 hr




                    

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