ChemSpider 2D Image | 4-Propylcyclohexyl 4-(4-propylcyclohexyl)benzoate | C25H38O2

4-Propylcyclohexyl 4-(4-propylcyclohexyl)benzoate

  • Molecular FormulaC25H38O2
  • Average mass370.568 Da
  • Monoisotopic mass370.287170 Da
  • ChemSpider ID152806

More details:

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

4-(4-Propylcyclohexyl)benzoate de 4-propylcyclohexyle [French] [ACD/IUPAC Name]
4-(4-Propyl-cyclohexyl)-benzoic acid 4-propyl-cyclohexyl ester
4-Propylcyclohexyl 4-(4-propylcyclohexyl)benzoate [ACD/IUPAC Name]
4-Propylcyclohexyl-4-(4-propylcyclohexyl)benzoat [German] [ACD/IUPAC Name]
Benzoic acid, 4-(4-propylcyclohexyl)-, 4-propylcyclohexyl ester [ACD/Index Name]
277-161-0 [EINECS]
4-Propylcyclohexyl (trans(trans))-4-(4-propylcyclohexyl)benzoate
4-Propylcyclohexyl [trans(trans)]-4-(4-propylcyclohexyl)benzoate
72983-69-8 [RN]
85180-64-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00395993 [DBID]
ZINC04697364 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 477.8±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.2±3.0 kJ/mol
Flash Point: 212.7±9.3 °C
Index of Refraction: 1.523
Molar Refractivity: 112.4±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 9.89
ACD/LogD (pH 5.5): 8.60
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1130151.88
ACD/LogD (pH 7.4): 8.60
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1130151.88
Polar Surface Area: 26 Å2
Polarizability: 44.6±0.5 10-24cm3
Surface Tension: 39.4±5.0 dyne/cm
Molar Volume: 367.8±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) =  9.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.77E-008  (Modified Grain method)
    Subcooled liquid VP: 1.05E-006 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):  2.35e-005
       log Kow used: 9.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00034989 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.93E-004  atm-m3/mole
   Group Method:   1.58E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.897E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.71  (KowWin est)
  Log Kaw used:  -1.548  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.258
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8000
   Biowin2 (Non-Linear Model)     :   0.9171
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4456  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4735  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3702
   Biowin6 (MITI Non-Linear Model):   0.1515
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3521
 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):  0.00014 Pa (1.05E-006 mm Hg)
  Log Koa (Koawin est  ): 11.258
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0214 
       Octanol/air (Koa) model:  0.0445 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.436 
       Mackay model           :  0.632 
       Octanol/air (Koa) model:  0.781 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.8309 E-12 cm3/molecule-sec
      Half-Life =     0.299 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.582 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.534 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.128E+006
      Log Koc:  6.328 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.250E-003  L/mol-sec
  Kb Half-Life at pH 8:       6.758  years  
  Kb Half-Life at pH 7:      67.576  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.091 (BCF = 12.34)
       log Kow used: 9.71 (estimated)

 Volatilization from Water:
    Henry LC:  0.000158 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      9.098  hours
    Half-Life from Model Lake :      260.7  hours   (10.86 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0852          7.16         1000       
   Water     1.85            900          1000       
   Soil      29.8            1.8e+003     1000       
   Sediment  68.3            8.1e+003     0          
     Persistence Time: 3.22e+003 hr

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