ChemSpider 2D Image | N-(4-Acetamidophenyl)-4-biphenylcarboxamide | C21H18N2O2

N-(4-Acetamidophenyl)-4-biphenylcarboxamide

  • Molecular FormulaC21H18N2O2
  • Average mass330.380 Da
  • Monoisotopic mass330.136841 Da
  • ChemSpider ID1548156

More details:

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

[1,1'-Biphenyl]-4-carboxamide, N-[4-(acetylamino)phenyl]- [ACD/Index Name]
N-(4-Acetamidophenyl)-4-biphenylcarboxamid [German] [ACD/IUPAC Name]
N-(4-Acetamidophenyl)-4-biphenylcarboxamide [ACD/IUPAC Name]
N-(4-Acétamidophényl)-4-biphénylcarboxamide [French] [ACD/IUPAC Name]
N-(4-Acetamidophenyl)biphenyl-4-carboxamide
303212-19-3 [RN]
Biphenyl-4-carboxylic acid (4-acetylamino-phenyl)-amide
MFCD00293472
N-(4-acetamidophenyl)-4-phenylbenzamide
N-[4-(acetylamino)phenyl][1,1'-biphenyl]-4-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00484868 [DBID]
CBDivE_000408 [DBID]
ZINC02464633 [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: 506.5±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.6±3.0 kJ/mol
    Flash Point: 172.2±28.3 °C
    Index of Refraction: 1.671
    Molar Refractivity: 99.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.73
    ACD/LogD (pH 5.5): 3.16
    ACD/BCF (pH 5.5): 149.59
    ACD/KOC (pH 5.5): 1254.26
    ACD/LogD (pH 7.4): 3.16
    ACD/BCF (pH 7.4): 149.60
    ACD/KOC (pH 7.4): 1254.39
    Polar Surface Area: 58 Å2
    Polarizability: 39.5±0.5 10-24cm3
    Surface Tension: 54.3±3.0 dyne/cm
    Molar Volume: 266.7±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) =  3.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  596.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.69E-013  (Modified Grain method)
    Subcooled liquid VP: 9.29E-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):  7.253
       log Kow used: 3.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12521 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.612E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.57  (KowWin est)
  Log Kaw used:  -11.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.728
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1386
   Biowin2 (Non-Linear Model)     :   0.9959
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3826  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7868  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0897
   Biowin6 (MITI Non-Linear Model):   0.0251
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4016
 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):  1.24E-008 Pa (9.29E-011 mm Hg)
  Log Koa (Koawin est  ): 14.728
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  242 
       Octanol/air (Koa) model:  131 
   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 =  13.0725 E-12 cm3/molecule-sec
      Half-Life =     0.818 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.818 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    :  1.89E+004
      Log Koc:  4.277 

 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 = 2.049 (BCF = 112)
       log Kow used: 3.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.26E+009  hours   (2.608E+008 days)
    Half-Life from Model Lake : 6.829E+010  hours   (2.845E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              14.72  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.53  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       0.0198          19.6         1000       
   Water     11.7            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.999           8.1e+003     0          
     Persistence Time: 1.81e+003 hr

    Click to predict properties on the Chemicalize site


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