ChemSpider 2D Image | N-{3-[(2-Chlorophenyl)carbamoyl]phenyl}-2,3,4,5,6-pentamethylbenzamide | C25H25ClN2O2

N-{3-[(2-Chlorophenyl)carbamoyl]phenyl}-2,3,4,5,6-pentamethylbenzamide

  • Molecular FormulaC25H25ClN2O2
  • Average mass420.931 Da
  • Monoisotopic mass420.160461 Da
  • ChemSpider ID1683648

More details:

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

Benzamide, N-[3-[[(2-chlorophenyl)amino]carbonyl]phenyl]-2,3,4,5,6-pentamethyl- [ACD/Index Name]
N-{3-[(2-Chlorophenyl)carbamoyl]phenyl}-2,3,4,5,6-pentamethylbenzamide [ACD/IUPAC Name]
N-{3-[(2-Chlorophényl)carbamoyl]phényl}-2,3,4,5,6-pentaméthylbenzamide [French] [ACD/IUPAC Name]
N-{3-[(2-Chlorphenyl)carbamoyl]phenyl}-2,3,4,5,6-pentamethylbenzamid [German] [ACD/IUPAC Name]
N-(3-{[(2-chlorophenyl)amino]carbonyl}phenyl)-2,3,4,5,6-pentamethylbenzamide

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

ZINC02901700 [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: 490.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.7±3.0 kJ/mol
Flash Point: 250.4±28.7 °C
Index of Refraction: 1.652
Molar Refractivity: 124.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.18
ACD/LogD (pH 5.5): 5.75
ACD/BCF (pH 5.5): 13730.33
ACD/KOC (pH 5.5): 31866.93
ACD/LogD (pH 7.4): 5.75
ACD/BCF (pH 7.4): 13730.18
ACD/KOC (pH 7.4): 31866.58
Polar Surface Area: 58 Å2
Polarizability: 49.3±0.5 10-24cm3
Surface Tension: 51.2±3.0 dyne/cm
Molar Volume: 340.5±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) =  6.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  647.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.22E-015  (Modified Grain method)
    Subcooled liquid VP: 4.25E-012 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):  0.01097
       log Kow used: 6.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.2025e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.33E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.140E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.22  (KowWin est)
  Log Kaw used:  -10.662  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.882
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0584
   Biowin2 (Non-Linear Model)     :   0.9639
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5797  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1433  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0077
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3242
 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):  5.67E-010 Pa (4.25E-012 mm Hg)
  Log Koa (Koawin est  ): 16.882
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.29E+003 
       Octanol/air (Koa) model:  1.87E+004 
   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 =  57.0614 E-12 cm3/molecule-sec
      Half-Life =     0.187 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.249 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    :  9.941E+004
      Log Koc:  4.997 

 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 = 4.093 (BCF = 1.238e+004)
       log Kow used: 6.22 (estimated)

 Volatilization from Water:
    Henry LC:  5.33E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.254E+009  hours   (9.39E+007 days)
    Half-Life from Model Lake : 2.459E+010  hours   (1.024E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              92.90  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.12  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       0.0159          4.5          1000       
   Water     1.21            4.32e+003    1000       
   Soil      47.9            8.64e+003    1000       
   Sediment  50.9            3.89e+004    0          
     Persistence Time: 1.02e+004 hr

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