ChemSpider 2D Image | 2-Isopropyl-5-methylcyclohexyl formate | C11H20O2

2-Isopropyl-5-methylcyclohexyl formate

  • Molecular FormulaC11H20O2
  • Average mass184.275 Da
  • Monoisotopic mass184.146332 Da
  • ChemSpider ID92833

More details:






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

218-768-2 [EINECS]
263-345-8 [EINECS]
2-Isopropyl-5-methylcyclohexyl formate [ACD/IUPAC Name]
2-Isopropyl-5-methylcyclohexylformiat [German] [ACD/IUPAC Name]
Cyclohexanol, 5-methyl-2-(1-methylethyl)-, formate [ACD/Index Name]
Formiate de 2-isopropyl-5-méthylcyclohexyle [French] [ACD/IUPAC Name]
(5-methyl-2-propan-2-ylcyclohexyl) formate
2230-90-2 [RN]
5-Methyl-2-(1-methylethyl)cyclohexanol formate
61949-23-3 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 229.2±7.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.6±3.0 kJ/mol
Flash Point: 86.8±15.6 °C
Index of Refraction: 1.448
Molar Refractivity: 52.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.69
ACD/LogD (pH 5.5): 3.96
ACD/BCF (pH 5.5): 605.49
ACD/KOC (pH 5.5): 3412.22
ACD/LogD (pH 7.4): 3.96
ACD/BCF (pH 7.4): 605.49
ACD/KOC (pH 7.4): 3412.22
Polar Surface Area: 26 Å2
Polarizability: 21.0±0.5 10-24cm3
Surface Tension: 29.9±5.0 dyne/cm
Molar Volume: 197.7±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) =  3.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  217.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -1.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.149  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  27.62
       log Kow used: 3.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  104.72 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-003  atm-m3/mole
   Group Method:   1.44E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.308E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.84  (KowWin est)
  Log Kaw used:  -1.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.095
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8340
   Biowin2 (Non-Linear Model)     :   0.9887
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9321  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8108  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5547
   Biowin6 (MITI Non-Linear Model):   0.4829
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3617
 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):  18.4 Pa (0.138 mm Hg)
  Log Koa (Koawin est  ): 5.095
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.63E-007 
       Octanol/air (Koa) model:  3.05E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.89E-006 
       Mackay model           :  1.3E-005 
       Octanol/air (Koa) model:  2.44E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.3683 E-12 cm3/molecule-sec
      Half-Life =     0.582 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.988 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.47E-006 (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 :  3.697E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.170  days   
  Kb Half-Life at pH 7:      21.696  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.256 (BCF = 180.4)
       log Kow used: 3.84 (estimated)

 Volatilization from Water:
    Henry LC:  0.00144 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.937  hours
    Half-Life from Model Lake :        135  hours   (5.623 days)

 Removal In Wastewater Treatment:
    Total removal:              49.14  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    19.62  percent
    Total to Air:               29.32  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.11            14           1000       
   Water     16.6            360          1000       
   Soil      79.8            720          1000       
   Sediment  1.5             3.24e+003    0          
     Persistence Time: 397 hr




                    

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