ChemSpider 2D Image | MFCD03257526 | C20H21ClN2O2

MFCD03257526

  • Molecular FormulaC20H21ClN2O2
  • Average mass356.846 Da
  • Monoisotopic mass356.129150 Da
  • ChemSpider ID1033089

More details:

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

2-[(4-Chlorbenzoyl)amino]-N-cyclohexylbenzamid [German] [ACD/IUPAC Name]
2-[(4-Chlorobenzoyl)amino]-N-cyclohexylbenzamide [ACD/IUPAC Name]
2-[(4-Chlorobenzoyl)amino]-N-cyclohexylbenzamide [French] [ACD/IUPAC Name]
Benzamide, 2-[(4-chlorobenzoyl)amino]-N-cyclohexyl- [ACD/Index Name]
MFCD03257526
{2-[(4-chlorophenyl)carbonylamino]phenyl}-N-cyclohexylcarboxamide
2-(4-CHLOROBENZAMIDO)-N-CYCLOHEXYLBENZAMIDE
2-{[(4-chlorophenyl)carbonyl]amino}-N-cyclohexylbenzamide
461649-70-7 [RN]
AC1LNVEP
More...

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

AN-652/14564002 [DBID]
ZINC01006316 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 486.3±30.0 °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: 247.9±24.6 °C
    Index of Refraction: 1.617
    Molar Refractivity: 98.8±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.89
    ACD/LogD (pH 5.5): 4.19
    ACD/BCF (pH 5.5): 902.48
    ACD/KOC (pH 5.5): 4540.51
    ACD/LogD (pH 7.4): 4.19
    ACD/BCF (pH 7.4): 902.48
    ACD/KOC (pH 7.4): 4540.48
    Polar Surface Area: 58 Å2
    Polarizability: 39.2±0.5 10-24cm3
    Surface Tension: 54.9±5.0 dyne/cm
    Molar Volume: 282.5±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) =  5.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.88E-013  (Modified Grain method)
    Subcooled liquid VP: 2.47E-010 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):  0.1262
       log Kow used: 5.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2759 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.35E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.304E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.44  (KowWin est)
  Log Kaw used:  -10.017  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.457
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8155
   Biowin2 (Non-Linear Model)     :   0.7873
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0955  (months      )
   Biowin4 (Primary Survey Model) :   3.5784  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0867
   Biowin6 (MITI Non-Linear Model):   0.0146
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0260
 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):  3.29E-008 Pa (2.47E-010 mm Hg)
  Log Koa (Koawin est  ): 15.457
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  91.1 
       Octanol/air (Koa) model:  703 
   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 =  37.1680 E-12 cm3/molecule-sec
      Half-Life =     0.288 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.453 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    :  1188
      Log Koc:  3.075 

 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 = 3.492 (BCF = 3106)
       log Kow used: 5.44 (estimated)

 Volatilization from Water:
    Henry LC:  2.35E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.706E+008  hours   (1.961E+007 days)
    Half-Life from Model Lake : 5.134E+009  hours   (2.139E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              87.48  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.74  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       0.0289          6.91         1000       
   Water     4.71            1.44e+003    1000       
   Soil      59.3            2.88e+003    1000       
   Sediment  36              1.3e+004     0          
     Persistence Time: 3.69e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement