ChemSpider 2D Image | 4-Cyanophenyl 4-pentylcyclohexanecarboxylate | C19H25NO2

4-Cyanophenyl 4-pentylcyclohexanecarboxylate

  • Molecular FormulaC19H25NO2
  • Average mass299.407 Da
  • Monoisotopic mass299.188538 Da
  • ChemSpider ID101138

More details:

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

4-Cyanophenyl 4-pentylcyclohexanecarboxylate [ACD/IUPAC Name]
4-Cyanphenyl-4-pentylcyclohexancarboxylat [German] [ACD/IUPAC Name]
4-Pentylcyclohexanecarboxylate de 4-cyanophényle [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 4-pentyl-, 4-cyanophenyl ester [ACD/Index Name]
148020-35-3 [RN]
2-pentyl-1-cyclohexanecarboxylic acid (2-cyanophenyl) ester
3-Phenyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one [ACD/IUPAC Name]
4-CYANOPHENYL 4-PENTYLCYCLOHEXANE-1-CARBOXYLATE
4-Cyanophenyl trans-4-pentylcyclohexanecarboxylate [ACD/IUPAC Name]
4-n-pentylcyclohexane-carboxylic-acid-4-cyanophenylester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02145398 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 430.4±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.6±3.0 kJ/mol
Flash Point: 212.3±10.8 °C
Index of Refraction: 1.527
Molar Refractivity: 86.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.02
ACD/LogD (pH 5.5): 6.19
ACD/BCF (pH 5.5): 29957.51
ACD/KOC (pH 5.5): 55701.55
ACD/LogD (pH 7.4): 6.19
ACD/BCF (pH 7.4): 29957.51
ACD/KOC (pH 7.4): 55701.55
Polar Surface Area: 50 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 43.5±5.0 dyne/cm
Molar Volume: 281.9±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) =  5.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.56E-007  (Modified Grain method)
    Subcooled liquid VP: 8.08E-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):  0.0766
       log Kow used: 5.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.050429 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.69E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.860E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.79  (KowWin est)
  Log Kaw used:  -3.717  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.507
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1946
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8937  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8486  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5715
   Biowin6 (MITI Non-Linear Model):   0.3699
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0683
 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):  0.00108 Pa (8.08E-006 mm Hg)
  Log Koa (Koawin est  ): 9.507
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00278 
       Octanol/air (Koa) model:  0.000789 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0914 
       Mackay model           :  0.182 
       Octanol/air (Koa) model:  0.0594 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.0825 E-12 cm3/molecule-sec
      Half-Life =     0.665 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.981 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.137 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.969E+004
      Log Koc:  4.294 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.275E-001  L/mol-sec
  Kb Half-Life at pH 8:       8.649  days   
  Kb Half-Life at pH 7:      86.493  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.757 (BCF = 5716)
       log Kow used: 5.79 (estimated)

 Volatilization from Water:
    Henry LC:  4.69E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      217.8  hours   (9.074 days)
    Half-Life from Model Lake :       2521  hours   (105 days)

 Removal In Wastewater Treatment:
    Total removal:              91.01  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.24  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       0.664           16           1000       
   Water     9.15            360          1000       
   Soil      41.7            720          1000       
   Sediment  48.5            3.24e+003    0          
     Persistence Time: 880 hr

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