ChemSpider 2D Image | 2-Isopropyl-5-methylcyclohexyl 2-benzyl-3-phenylpropanoate | C26H34O2

2-Isopropyl-5-methylcyclohexyl 2-benzyl-3-phenylpropanoate

  • Molecular FormulaC26H34O2
  • Average mass378.547 Da
  • Monoisotopic mass378.255890 Da
  • ChemSpider ID2031755

More details:

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

2-Benzyl-3-phénylpropanoate de 2-isopropyl-5-méthylcyclohexyle [French] [ACD/IUPAC Name]
2-Isopropyl-5-methylcyclohexyl 2-benzyl-3-phenylpropanoate [ACD/IUPAC Name]
2-Isopropyl-5-methylcyclohexyl-2-benzyl-3-phenylpropanoat [German] [ACD/IUPAC Name]
Benzenepropanoic acid, α-(phenylmethyl)-, 5-methyl-2-(1-methylethyl)cyclohexyl ester [ACD/Index Name]
(5-methyl-2-propan-2-ylcyclohexyl) 2-benzyl-3-phenylpropanoate
2-isopropyl-5-methylcyclohexyl 2-benzyl-3-phenylpropanoate (en)
5-methyl-2-(1-methylethyl)cyclohexyl 2-benzyl-3-phenylpropanoate
861595-75-7 [RN]
AC1MBH07
AGN-PC-0KKHOB
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 477.2±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.1±3.0 kJ/mol
Flash Point: 238.7±7.7 °C
Index of Refraction: 1.547
Molar Refractivity: 116.0±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 8.03
ACD/LogD (pH 5.5): 7.61
ACD/BCF (pH 5.5): 357457.22
ACD/KOC (pH 5.5): 328526.97
ACD/LogD (pH 7.4): 7.61
ACD/BCF (pH 7.4): 357457.22
ACD/KOC (pH 7.4): 328526.97
Polar Surface Area: 26 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 40.8±5.0 dyne/cm
Molar Volume: 365.7±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) =  8.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.94E-008  (Modified Grain method)
    Subcooled liquid VP: 7.03E-007 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):  0.000151
       log Kow used: 8.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0001957 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-005  atm-m3/mole
   Group Method:   1.12E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.698E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.71  (KowWin est)
  Log Kaw used:  -3.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.042
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1070
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3971  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4032  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1031
   Biowin6 (MITI Non-Linear Model):   0.0080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5657
 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):  9.37E-005 Pa (7.03E-007 mm Hg)
  Log Koa (Koawin est  ): 12.042
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.032 
       Octanol/air (Koa) model:  0.27 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.536 
       Mackay model           :  0.719 
       Octanol/air (Koa) model:  0.956 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.2660 E-12 cm3/molecule-sec
      Half-Life =     0.342 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.105 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.628 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.205E+006
      Log Koc:  6.506 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.090E-002  L/mol-sec
  Kb Half-Life at pH 8:       2.015  years  
  Kb Half-Life at pH 7:      20.146  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.466 (BCF = 292.5)
       log Kow used: 8.71 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1019  hours   (42.46 days)
    Half-Life from Model Lake : 1.128E+004  hours   (470 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0902          8.21         1000       
   Water     1.84            900          1000       
   Soil      30.4            1.8e+003     1000       
   Sediment  67.6            8.1e+003     0          
     Persistence Time: 3.26e+003 hr

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