ChemSpider 2D Image | N-[2-(4-Ethylphenyl)-6-methyl-2H-benzotriazol-5-yl]-4-biphenylcarboxamide | C28H24N4O

N-[2-(4-Ethylphenyl)-6-methyl-2H-benzotriazol-5-yl]-4-biphenylcarboxamide

  • Molecular FormulaC28H24N4O
  • Average mass432.516 Da
  • Monoisotopic mass432.195007 Da
  • ChemSpider ID3161009

More details:

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

[1,1'-Biphenyl]-4-carboxamide, N-[2-(4-ethylphenyl)-6-methyl-2H-1,2,3-benzotriazol-5-yl]- [ACD/Index Name]
N-[2-(4-Ethylphenyl)-6-methyl-2H-benzotriazol-5-yl]-4-biphenylcarboxamid [German] [ACD/IUPAC Name]
N-[2-(4-Ethylphenyl)-6-methyl-2H-benzotriazol-5-yl]-4-biphenylcarboxamide [ACD/IUPAC Name]
N-[2-(4-Éthylphényl)-6-méthyl-2H-benzotriazol-5-yl]-4-biphénylcarboxamide [French] [ACD/IUPAC Name]
N-[2-(4-ethylphenyl)-6-methyl-2H-benzotriazol-5-yl]biphenyl-4-carboxamide
Biphenyl-4-carboxylic acid [2-(4-ethyl-phenyl)-6-methyl-2H-benzotriazol-5-yl]-amide
N-[2-(4-ethylphenyl)-6-methyl-2H-1,2,3-benzotriazol-5-yl]biphenyl-4-carboxamide

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.655
Molar Refractivity: 132.4±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 7.58
ACD/LogD (pH 5.5): 5.53
ACD/BCF (pH 5.5): 9454.84
ACD/KOC (pH 5.5): 24398.01
ACD/LogD (pH 7.4): 5.53
ACD/BCF (pH 7.4): 9454.95
ACD/KOC (pH 7.4): 24398.28
Polar Surface Area: 60 Å2
Polarizability: 52.5±0.5 10-24cm3
Surface Tension: 47.2±7.0 dyne/cm
Molar Volume: 360.8±7.0 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) =  6.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  675.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.69E-016  (Modified Grain method)
    Subcooled liquid VP: 7.68E-013 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):  0.006266
       log Kow used: 6.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0007377 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.985E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.42  (KowWin est)
  Log Kaw used:  -15.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.632
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9892
   Biowin2 (Non-Linear Model)     :   0.9249
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0614  (months      )
   Biowin4 (Primary Survey Model) :   3.2970  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3386
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5182
 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):  1.02E-010 Pa (7.68E-013 mm Hg)
  Log Koa (Koawin est  ): 21.632
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.93E+004 
       Octanol/air (Koa) model:  1.05E+009 
   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 =  15.1044 E-12 cm3/molecule-sec
      Half-Life =     0.708 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.498 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    :  9.658E+007
      Log Koc:  7.985 

 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 = 4.247 (BCF = 1.764e+004)
       log Kow used: 6.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.118E+013  hours   (3.382E+012 days)
    Half-Life from Model Lake : 8.856E+014  hours   (3.69E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              93.31  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.54  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       8.97e-005       17           1000       
   Water     1.68            1.44e+003    1000       
   Soil      45.6            2.88e+003    1000       
   Sediment  52.7            1.3e+004     0          
     Persistence Time: 5.77e+003 hr

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