ChemSpider 2D Image | Decyl 4-(5-pentyl-2-pyridinyl)benzoate | C27H39NO2

Decyl 4-(5-pentyl-2-pyridinyl)benzoate

  • Molecular FormulaC27H39NO2
  • Average mass409.604 Da
  • Monoisotopic mass409.298065 Da
  • ChemSpider ID3423106

More details:

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

4-(5-Pentyl-2-pyridinyl)benzoate de décyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-(5-pentyl-2-pyridinyl)-, decyl ester [ACD/Index Name]
Decyl 4-(5-pentyl-2-pyridinyl)benzoate [ACD/IUPAC Name]
Decyl-4-(5-pentyl-2-pyridinyl)benzoat [German] [ACD/IUPAC Name]
326020-25-1 [RN]
4-(5-Pentyl-pyridin-2-yl)-benzoic acid decyl ester
decyl 4-(5-pentylpyridin-2-yl)benzoate

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 525.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.0±3.0 kJ/mol
    Flash Point: 271.8±28.7 °C
    Index of Refraction: 1.516
    Molar Refractivity: 125.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 16
    #Rule of 5 Violations: 1
    ACD/LogP: 9.86
    ACD/LogD (pH 5.5): 10.04
    ACD/BCF (pH 5.5): 1000000.00
    ACD/KOC (pH 5.5): 6622021.00
    ACD/LogD (pH 7.4): 10.08
    ACD/BCF (pH 7.4): 1000000.00
    ACD/KOC (pH 7.4): 7235681.50
    Polar Surface Area: 39 Å2
    Polarizability: 49.9±0.5 10-24cm3
    Surface Tension: 37.8±3.0 dyne/cm
    Molar Volume: 416.7±3.0 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) =  9.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.95E-010  (Modified Grain method)
    Subcooled liquid VP: 2.44E-008 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):  2.845e-005
       log Kow used: 9.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00022545 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-007  atm-m3/mole
   Group Method:   1.62E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.589E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.34  (KowWin est)
  Log Kaw used:  -5.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.544
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8437
   Biowin2 (Non-Linear Model)     :   0.9801
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7418  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9366  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3994
   Biowin6 (MITI Non-Linear Model):   0.1972
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3765
 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):  3.25E-006 Pa (2.44E-008 mm Hg)
  Log Koa (Koawin est  ): 14.544
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.922 
       Octanol/air (Koa) model:  85.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.971 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.2147 E-12 cm3/molecule-sec
      Half-Life =     0.529 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.349 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.42E+007
      Log Koc:  7.152 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.360E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.615  years  
  Kb Half-Life at pH 7:      16.151  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 9.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       7317  hours   (304.9 days)
    Half-Life from Model Lake : 7.999E+004  hours   (3333 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  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       0.104           12.7         1000       
   Water     1.78            900          1000       
   Soil      32.5            1.8e+003     1000       
   Sediment  65.6            8.1e+003     0          
     Persistence Time: 3.41e+003 hr

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