ChemSpider 2D Image | 4-Butyl-N-phenylcyclohexanecarboxamide | C17H25NO

4-Butyl-N-phenylcyclohexanecarboxamide

  • Molecular FormulaC17H25NO
  • Average mass259.387 Da
  • Monoisotopic mass259.193604 Da
  • ChemSpider ID1659317

More details:

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

4-Butyl-N-phenylcyclohexancarboxamid [German] [ACD/IUPAC Name]
4-Butyl-N-phenylcyclohexanecarboxamide [ACD/IUPAC Name]
4-Butyl-N-phénylcyclohexanecarboxamide [French] [ACD/IUPAC Name]
Cyclohexanecarboxamide, 4-butyl-N-phenyl- [ACD/Index Name]
(4-butylcyclohexyl)-N-benzamide
4-butyl-N-phenylcyclohexane-1-carboxamide
4-BUTYL-N-PHENYL-CYCLOHEXANECARBOXAMIDE
714261-59-3 [RN]
AC1M3V2N
AGN-PC-0KDKEV
More...

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

MLS000538034 [DBID]
SMR000144271 [DBID]
ZINC02866549 [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: 426.6±14.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.1±3.0 kJ/mol
    Flash Point: 260.8±5.1 °C
    Index of Refraction: 1.538
    Molar Refractivity: 80.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.23
    ACD/LogD (pH 5.5): 4.74
    ACD/BCF (pH 5.5): 2360.80
    ACD/KOC (pH 5.5): 9037.14
    ACD/LogD (pH 7.4): 4.74
    ACD/BCF (pH 7.4): 2360.83
    ACD/KOC (pH 7.4): 9037.23
    Polar Surface Area: 29 Å2
    Polarizability: 31.7±0.5 10-24cm3
    Surface Tension: 40.3±3.0 dyne/cm
    Molar Volume: 255.6±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) =  5.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.14E-007  (Modified Grain method)
    Subcooled liquid VP: 4.2E-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):  0.6751
       log Kow used: 5.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.457 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.48E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.082E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.26  (KowWin est)
  Log Kaw used:  -5.847  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.107
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0707
   Biowin2 (Non-Linear Model)     :   0.9965
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8921  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9529  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3606
   Biowin6 (MITI Non-Linear Model):   0.1853
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7112
 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):  0.00056 Pa (4.2E-006 mm Hg)
  Log Koa (Koawin est  ): 11.107
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00536 
       Octanol/air (Koa) model:  0.0314 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.162 
       Mackay model           :  0.3 
       Octanol/air (Koa) model:  0.715 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.1570 E-12 cm3/molecule-sec
      Half-Life =     0.313 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.758 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.231 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9462
      Log Koc:  3.976 

 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 = 3.350 (BCF = 2241)
       log Kow used: 5.26 (estimated)

 Volatilization from Water:
    Henry LC:  3.48E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.71E+004  hours   (1129 days)
    Half-Life from Model Lake : 2.957E+005  hours   (1.232E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              84.40  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.67  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       0.258           7.51         1000       
   Water     13.2            360          1000       
   Soil      60.4            720          1000       
   Sediment  26.1            3.24e+003    0          
     Persistence Time: 774 hr

    Click to predict properties on the Chemicalize site


    Advertisement