ChemSpider 2D Image | N-(5-Chloro-2-methylphenyl)cyclohexanecarboxamide | C14H18ClNO

N-(5-Chloro-2-methylphenyl)cyclohexanecarboxamide

  • Molecular FormulaC14H18ClNO
  • Average mass251.752 Da
  • Monoisotopic mass251.107697 Da
  • ChemSpider ID660537

More details:

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

Cyclohexanecarboxamide, N-(5-chloro-2-methylphenyl)- [ACD/Index Name]
N-(5-Chlor-2-methylphenyl)cyclohexancarboxamid [German] [ACD/IUPAC Name]
N-(5-Chloro-2-methylphenyl)cyclohexanecarboxamide [ACD/IUPAC Name]
N-(5-Chloro-2-méthylphényl)cyclohexanecarboxamide [French] [ACD/IUPAC Name]
315712-53-9 [RN]
AC1LFKIF
AGN-PC-0JVYCU
AKOS002959901
Cyclohexanecarboxylic acid (5-chloro-2-methyl-phenyl)-amide
MCULE-3374979918
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-652/09695037 [DBID]
ZINC00209614 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 404.6±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.6±3.0 kJ/mol
    Flash Point: 198.5±25.4 °C
    Index of Refraction: 1.582
    Molar Refractivity: 71.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.32
    ACD/LogD (pH 5.5): 4.28
    ACD/BCF (pH 5.5): 1060.41
    ACD/KOC (pH 5.5): 5096.05
    ACD/LogD (pH 7.4): 4.28
    ACD/BCF (pH 7.4): 1060.42
    ACD/KOC (pH 7.4): 5096.09
    Polar Surface Area: 29 Å2
    Polarizability: 28.2±0.5 10-24cm3
    Surface Tension: 48.0±3.0 dyne/cm
    Molar Volume: 213.3±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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.47E-007  (Modified Grain method)
    Subcooled liquid VP: 8.59E-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):  8.916
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.568 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.17E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.661E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  -6.426  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.426
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7101
   Biowin2 (Non-Linear Model)     :   0.6652
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3072  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4561  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2732
   Biowin6 (MITI Non-Linear Model):   0.0867
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3527
 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):  0.00115 Pa (8.59E-006 mm Hg)
  Log Koa (Koawin est  ): 10.426
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00262 
       Octanol/air (Koa) model:  0.00655 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0864 
       Mackay model           :  0.173 
       Octanol/air (Koa) model:  0.344 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.2445 E-12 cm3/molecule-sec
      Half-Life =     0.408 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.891 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.13 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2380
      Log Koc:  3.377 

 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 = 2.378 (BCF = 238.9)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  9.17E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.013E+005  hours   (4221 days)
    Half-Life from Model Lake : 1.105E+006  hours   (4.605E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              30.06  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.74  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       0.0603          9.78         1000       
   Water     11.9            900          1000       
   Soil      85.2            1.8e+003     1000       
   Sediment  2.81            8.1e+003     0          
     Persistence Time: 1.69e+003 hr

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