ChemSpider 2D Image | 4-Butyl-N-(4-methoxybenzyl)cyclohexanecarboxamide | C19H29NO2

4-Butyl-N-(4-methoxybenzyl)cyclohexanecarboxamide

  • Molecular FormulaC19H29NO2
  • Average mass303.439 Da
  • Monoisotopic mass303.219818 Da
  • ChemSpider ID1659329

More details:

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

4-Butyl-N-(4-methoxybenzyl)cyclohexancarboxamid [German] [ACD/IUPAC Name]
4-Butyl-N-(4-methoxybenzyl)cyclohexanecarboxamide [ACD/IUPAC Name]
4-Butyl-N-(4-méthoxybenzyl)cyclohexanecarboxamide [French] [ACD/IUPAC Name]
Cyclohexanecarboxamide, 4-butyl-N-[(4-methoxyphenyl)methyl]- [ACD/Index Name]
(4-butylcyclohexyl)-N-[(4-methoxyphenyl)methyl]carboxamide
4-butyl-N-[(4-methoxyphenyl)methyl]cyclohexane-1-carboxamide
714261-73-1 [RN]

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

ZINC02866563 [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: 486.2±24.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.2±3.0 kJ/mol
    Flash Point: 247.8±22.9 °C
    Index of Refraction: 1.510
    Molar Refractivity: 90.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.80
    ACD/LogD (pH 5.5): 4.45
    ACD/BCF (pH 5.5): 1420.56
    ACD/KOC (pH 5.5): 6282.45
    ACD/LogD (pH 7.4): 4.45
    ACD/BCF (pH 7.4): 1420.56
    ACD/KOC (pH 7.4): 6282.45
    Polar Surface Area: 38 Å2
    Polarizability: 35.8±0.5 10-24cm3
    Surface Tension: 36.7±3.0 dyne/cm
    Molar Volume: 301.8±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) =  5.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-008  (Modified Grain method)
    Subcooled liquid VP: 5.69E-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):  0.3828
       log Kow used: 5.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6904 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.62E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.450E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.25  (KowWin est)
  Log Kaw used:  -7.568  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.818
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0536
   Biowin2 (Non-Linear Model)     :   0.9959
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7146  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9616  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3613
   Biowin6 (MITI Non-Linear Model):   0.1604
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7429
 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):  7.59E-005 Pa (5.69E-007 mm Hg)
  Log Koa (Koawin est  ): 12.818
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0395 
       Octanol/air (Koa) model:  1.61 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.588 
       Mackay model           :  0.76 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.0982 E-12 cm3/molecule-sec
      Half-Life =     0.184 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.209 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.674 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.585E+004
      Log Koc:  4.747 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.345 (BCF = 2212)
       log Kow used: 5.25 (estimated)

 Volatilization from Water:
    Henry LC:  6.62E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.541E+006  hours   (6.419E+004 days)
    Half-Life from Model Lake : 1.681E+007  hours   (7.003E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              84.19  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.47  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       0.00965         4.42         1000       
   Water     7.03            900          1000       
   Soil      65.6            1.8e+003     1000       
   Sediment  27.3            8.1e+003     0          
     Persistence Time: 2.37e+003 hr

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