ChemSpider 2D Image | N-(4-Acetamido-3-methylphenyl)cyclohexanecarboxamide | C16H22N2O2

N-(4-Acetamido-3-methylphenyl)cyclohexanecarboxamide

  • Molecular FormulaC16H22N2O2
  • Average mass274.358 Da
  • Monoisotopic mass274.168121 Da
  • ChemSpider ID739672

More details:

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

Cyclohexanecarboxamide, N-[4-(acetylamino)-3-methylphenyl]- [ACD/Index Name]
N-(4-Acetamido-3-methylphenyl)cyclohexancarboxamid [German] [ACD/IUPAC Name]
N-(4-Acetamido-3-methylphenyl)cyclohexanecarboxamide [ACD/IUPAC Name]
N-(4-Acétamido-3-méthylphényl)cyclohexanecarboxamide [French] [ACD/IUPAC Name]
493034-07-4 [RN]
AC1LHZTX
AGN-PC-0JWXWU
AKOS000370233
Cyclohexanecarboxylic acid (4-acetylamino-3-methyl-phenyl)-amide
MolPort-001-974-566
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/40751794 [DBID]
BAS 02137598 [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: 508.1±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.8±3.0 kJ/mol
    Flash Point: 191.4±26.9 °C
    Index of Refraction: 1.603
    Molar Refractivity: 80.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.07
    ACD/LogD (pH 5.5): 2.87
    ACD/BCF (pH 5.5): 89.58
    ACD/KOC (pH 5.5): 868.79
    ACD/LogD (pH 7.4): 2.87
    ACD/BCF (pH 7.4): 89.63
    ACD/KOC (pH 7.4): 869.34
    Polar Surface Area: 58 Å2
    Polarizability: 31.9±0.5 10-24cm3
    Surface Tension: 54.2±3.0 dyne/cm
    Molar Volume: 234.4±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) =  2.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.74E-010  (Modified Grain method)
    Subcooled liquid VP: 2.72E-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):  136.8
       log Kow used: 2.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.88 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.25E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.231E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.46  (KowWin est)
  Log Kaw used:  -9.036  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.496
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0919
   Biowin2 (Non-Linear Model)     :   0.9938
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4096  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7942  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3268
   Biowin6 (MITI Non-Linear Model):   0.1320
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5979
 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):  3.63E-006 Pa (2.72E-008 mm Hg)
  Log Koa (Koawin est  ): 11.496
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.827 
       Octanol/air (Koa) model:  0.0769 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.968 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  0.86 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.5959 E-12 cm3/molecule-sec
      Half-Life =     0.328 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.938 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2025
      Log Koc:  3.306 

 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 = 1.194 (BCF = 15.64)
       log Kow used: 2.46 (estimated)

 Volatilization from Water:
    Henry LC:  2.25E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.31E+007  hours   (1.796E+006 days)
    Half-Life from Model Lake : 4.702E+008  hours   (1.959E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.99  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.89  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       0.00847         7.87         1000       
   Water     16.6            900          1000       
   Soil      83.3            1.8e+003     1000       
   Sediment  0.127           8.1e+003     0          
     Persistence Time: 1.61e+003 hr

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