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ChemSpider 2D Image | N-(2-Carbamoylphenyl)-4-biphenylcarboxamide | C20H16N2O2

N-(2-Carbamoylphenyl)-4-biphenylcarboxamide

  • Molecular FormulaC20H16N2O2
  • Average mass316.353 Da
  • Monoisotopic mass316.121185 Da
  • ChemSpider ID637973

More details:

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

Benzamide, 2-[([1,1'-biphenyl]-4-ylcarbonyl)amino]- [ACD/Index Name]
N-(2-Carbamoylphenyl)-4-biphenylcarboxamid [German] [ACD/IUPAC Name]
N-(2-Carbamoylphenyl)-4-biphenylcarboxamide [ACD/IUPAC Name]
N-(2-Carbamoylphényl)-4-biphénylcarboxamide [French] [ACD/IUPAC Name]
2-[(4-phenylbenzoyl)amino]benzamide
2-[(4-phenylphenyl)carbonylamino]benzamide
324054-99-1 [RN]
AC1LE50R
AGN-PC-0JVKWP
ARONIS017155
More...

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

AG-690/11449006 [DBID]
BAS 00549418 [DBID]
ZINC00143023 [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: 470.1±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.3±3.0 kJ/mol
    Flash Point: 238.1±26.8 °C
    Index of Refraction: 1.671
    Molar Refractivity: 94.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.91
    ACD/LogD (pH 5.5): 3.44
    ACD/BCF (pH 5.5): 241.47
    ACD/KOC (pH 5.5): 1767.12
    ACD/LogD (pH 7.4): 3.44
    ACD/BCF (pH 7.4): 241.47
    ACD/KOC (pH 7.4): 1767.11
    Polar Surface Area: 72 Å2
    Polarizability: 37.4±0.5 10-24cm3
    Surface Tension: 57.5±3.0 dyne/cm
    Molar Volume: 252.3±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  588.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.82E-013  (Modified Grain method)
    Subcooled liquid VP: 1.5E-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):  5.292
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1609 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.11E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.791E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -11.602  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.432
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1453
   Biowin2 (Non-Linear Model)     :   0.9967
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4136  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8071  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1311
   Biowin6 (MITI Non-Linear Model):   0.0365
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3221
 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):  2E-008 Pa (1.5E-010 mm Hg)
  Log Koa (Koawin est  ): 15.432
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  150 
       Octanol/air (Koa) model:  664 
   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 =  19.7940 E-12 cm3/molecule-sec
      Half-Life =     0.540 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.484 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    :  4363
      Log Koc:  3.640 

 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 = 2.248 (BCF = 177)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  6.11E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.704E+010  hours   (7.102E+008 days)
    Half-Life from Model Lake : 1.859E+011  hours   (7.747E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              22.95  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.69  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       0.00447         13           1000       
   Water     11.2            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  1.77            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

    Click to predict properties on the Chemicalize site


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