ChemSpider 2D Image | 2-Isopropyl-5-methylcyclohexyl 3-phenylpropanoate | C19H28O2

2-Isopropyl-5-methylcyclohexyl 3-phenylpropanoate

  • Molecular FormulaC19H28O2
  • Average mass288.424 Da
  • Monoisotopic mass288.208923 Da
  • ChemSpider ID2110374

More details:

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

2-Isopropyl-5-methylcyclohexyl 3-phenylpropanoate [ACD/IUPAC Name]
2-Isopropyl-5-methylcyclohexyl-3-phenylpropanoat [German] [ACD/IUPAC Name]
3-Phénylpropanoate de 2-isopropyl-5-méthylcyclohexyle [French] [ACD/IUPAC Name]
Benzenepropanoic acid, 5-methyl-2-(1-methylethyl)cyclohexyl ester [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 374.7±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.2±3.0 kJ/mol
Flash Point: 174.5±6.8 °C
Index of Refraction: 1.510
Molar Refractivity: 86.7±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.18
ACD/LogD (pH 5.5): 6.03
ACD/BCF (pH 5.5): 22430.83
ACD/KOC (pH 5.5): 45281.52
ACD/LogD (pH 7.4): 6.03
ACD/BCF (pH 7.4): 22430.83
ACD/KOC (pH 7.4): 45281.52
Polar Surface Area: 26 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 36.5±5.0 dyne/cm
Molar Volume: 289.9±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) =  6.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  354.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.47E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000101 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.03406
       log Kow used: 6.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.083425 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-004  atm-m3/mole
   Group Method:   2.45E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.752E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.59  (KowWin est)
  Log Kaw used:  -2.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.953
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9672
   Biowin2 (Non-Linear Model)     :   0.9954
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6491  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5969  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2797
   Biowin6 (MITI Non-Linear Model):   0.1025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0069
 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):  0.0135 Pa (0.000101 mm Hg)
  Log Koa (Koawin est  ): 8.953
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000223 
       Octanol/air (Koa) model:  0.00022 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00798 
       Mackay model           :  0.0175 
       Octanol/air (Koa) model:  0.0173 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.7184 E-12 cm3/molecule-sec
      Half-Life =     0.433 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.193 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0127 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.601E+004
      Log Koc:  4.663 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.006E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.095  years  
  Kb Half-Life at pH 7:      10.949  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.371 (BCF = 2.349e+004)
       log Kow used: 6.59 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      42.32  hours   (1.763 days)
    Half-Life from Model Lake :      604.1  hours   (25.17 days)

 Removal In Wastewater Treatment:
    Total removal:              93.55  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.76  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.152           10.4         1000       
   Water     2.52            900          1000       
   Soil      30.3            1.8e+003     1000       
   Sediment  67              8.1e+003     0          
     Persistence Time: 2.87e+003 hr

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