ChemSpider 2D Image | 2-Phenyl-N-(2-phenyl-2H-benzotriazol-5-yl)acetamide | C20H16N4O

2-Phenyl-N-(2-phenyl-2H-benzotriazol-5-yl)acetamide

  • Molecular FormulaC20H16N4O
  • Average mass328.367 Da
  • Monoisotopic mass328.132416 Da
  • ChemSpider ID765035

More details:

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

2-Phenyl-N-(2-phenyl-2H-benzotriazol-5-yl)acetamid [German] [ACD/IUPAC Name]
2-Phenyl-N-(2-phenyl-2H-benzotriazol-5-yl)acetamide [ACD/IUPAC Name]
2-Phényl-N-(2-phényl-2H-benzotriazol-5-yl)acétamide [French] [ACD/IUPAC Name]
Benzeneacetamide, N-(2-phenyl-2H-1,2,3-benzotriazol-5-yl)- [ACD/Index Name]
2-phenyl-N-(2-phenyl-2H-1,2,3-benzotriazol-5-yl)acetamide
2-Phenyl-N-(2-phenyl-2H-benzotriazol-5-yl)-acetamide
2-phenyl-N-(2-phenylbenzotriazol-5-yl)acetamide
346650-30-4 [RN]

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

ZINC00444551 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.673
    Molar Refractivity: 98.5±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.47
    ACD/LogD (pH 5.5): 3.84
    ACD/BCF (pH 5.5): 485.06
    ACD/KOC (pH 5.5): 2911.32
    ACD/LogD (pH 7.4): 3.84
    ACD/BCF (pH 7.4): 485.07
    ACD/KOC (pH 7.4): 2911.39
    Polar Surface Area: 60 Å2
    Polarizability: 39.0±0.5 10-24cm3
    Surface Tension: 52.3±7.0 dyne/cm
    Molar Volume: 262.6±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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  553.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.89E-012  (Modified Grain method)
    Subcooled liquid VP: 1.17E-009 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):  5.287
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.9474 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.93E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.814E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -14.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.446
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1122
   Biowin2 (Non-Linear Model)     :   0.9946
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3885  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5207  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0870
   Biowin6 (MITI Non-Linear Model):   0.0097
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6578
 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):  1.56E-007 Pa (1.17E-009 mm Hg)
  Log Koa (Koawin est  ): 18.446
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  19.2 
       Octanol/air (Koa) model:  6.85E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.3009 E-12 cm3/molecule-sec
      Half-Life =     0.699 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.389 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.185E+006
      Log Koc:  6.340 

 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 = 2.184 (BCF = 152.7)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  4.93E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.152E+013  hours   (8.967E+011 days)
    Half-Life from Model Lake : 2.348E+014  hours   (9.782E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              20.08  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.84  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       4.35e-007       16.8         1000       
   Water     11.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  1.47            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

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