ChemSpider 2D Image | N-Cyclohexyl-2-{[(4-methoxyphenyl)acetyl]amino}benzamide | C22H26N2O3

N-Cyclohexyl-2-{[(4-methoxyphenyl)acetyl]amino}benzamide

  • Molecular FormulaC22H26N2O3
  • Average mass366.453 Da
  • Monoisotopic mass366.194336 Da
  • ChemSpider ID876743

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

Benzeneacetamide, N-[2-[(cyclohexylamino)carbonyl]phenyl]-4-methoxy- [ACD/Index Name]
N-Cyclohexyl-2-{[(4-methoxyphenyl)acetyl]amino}benzamid [German] [ACD/IUPAC Name]
N-Cyclohexyl-2-{[(4-methoxyphenyl)acetyl]amino}benzamide [ACD/IUPAC Name]
N-Cyclohexyl-2-{[2-(4-méthoxyphényl)acétyl]amino}benzamide [French] [ACD/IUPAC Name]
671794-64-2 [RN]
AC1LKBO3
AGN-PC-0JZELV
AKOS000496326
ARONIS007006
LNLJGCUPOVXYPD-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/42613177 [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: 625.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.7±3.0 kJ/mol
    Flash Point: 332.3±28.7 °C
    Index of Refraction: 1.594
    Molar Refractivity: 105.0±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.35
    ACD/LogD (pH 5.5): 3.83
    ACD/BCF (pH 5.5): 477.22
    ACD/KOC (pH 5.5): 2877.58
    ACD/LogD (pH 7.4): 3.83
    ACD/BCF (pH 7.4): 477.22
    ACD/KOC (pH 7.4): 2877.58
    Polar Surface Area: 67 Å2
    Polarizability: 41.6±0.5 10-24cm3
    Surface Tension: 51.8±5.0 dyne/cm
    Molar Volume: 309.5±5.0 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) =  4.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  596.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.65E-013  (Modified Grain method)
    Subcooled liquid VP: 9.17E-011 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):  0.2704
       log Kow used: 4.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1394 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.66E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.726E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.99  (KowWin est)
  Log Kaw used:  -11.504  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.494
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1800
   Biowin2 (Non-Linear Model)     :   0.9976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1479  (months      )
   Biowin4 (Primary Survey Model) :   3.7385  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1919
   Biowin6 (MITI Non-Linear Model):   0.0452
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6471
 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):  1.22E-008 Pa (9.17E-011 mm Hg)
  Log Koa (Koawin est  ): 16.494
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  245 
       Octanol/air (Koa) model:  7.66E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.6465 E-12 cm3/molecule-sec
      Half-Life =     0.168 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.017 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2308
      Log Koc:  3.363 

 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 = 3.141 (BCF = 1384)
       log Kow used: 4.99 (estimated)

 Volatilization from Water:
    Henry LC:  7.66E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.463E+010  hours   (6.097E+008 days)
    Half-Life from Model Lake : 1.596E+011  hours   (6.651E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              77.38  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    76.71  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       0.00473         4.03         1000       
   Water     6.35            1.44e+003    1000       
   Soil      74.7            2.88e+003    1000       
   Sediment  19              1.3e+004     0          
     Persistence Time: 3.37e+003 hr

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