ChemSpider 2D Image | 4-(1H-Benzotriazol-1-ylmethyl)-N-(2-carbamoylphenyl)benzamide | C21H17N5O2

4-(1H-Benzotriazol-1-ylmethyl)-N-(2-carbamoylphenyl)benzamide

  • Molecular FormulaC21H17N5O2
  • Average mass371.392 Da
  • Monoisotopic mass371.138214 Da
  • ChemSpider ID1098407

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

4-(1H-Benzotriazol-1-ylmethyl)-N-(2-carbamoylphenyl)benzamid [German] [ACD/IUPAC Name]
4-(1H-Benzotriazol-1-ylmethyl)-N-(2-carbamoylphenyl)benzamide [ACD/IUPAC Name]
4-(1H-Benzotriazol-1-ylméthyl)-N-(2-carbamoylphényl)benzamide [French] [ACD/IUPAC Name]
Benzamide, N-[2-(aminocarbonyl)phenyl]-4-(1H-1,2,3-benzotriazol-1-ylmethyl)- [ACD/Index Name]
2-[[4-(benzotriazol-1-ylmethyl)benzoyl]amino]benzamide
2-{[4-(1H-1,2,3-benzotriazol-1-ylmethyl)benzoyl]amino}benzamide
692768-84-6 [RN]
AC1LPOEG
AGN-PC-0K3GFN
MCULE-3390658114
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-918/43219884 [DBID]
ZINC01136632 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 583.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.2±3.0 kJ/mol
    Flash Point: 306.8±28.7 °C
    Index of Refraction: 1.704
    Molar Refractivity: 105.9±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.96
    ACD/LogD (pH 5.5): 2.42
    ACD/BCF (pH 5.5): 40.55
    ACD/KOC (pH 5.5): 492.76
    ACD/LogD (pH 7.4): 2.42
    ACD/BCF (pH 7.4): 40.56
    ACD/KOC (pH 7.4): 492.79
    Polar Surface Area: 103 Å2
    Polarizability: 42.0±0.5 10-24cm3
    Surface Tension: 59.7±7.0 dyne/cm
    Molar Volume: 272.7±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) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  658.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.74E-015  (Modified Grain method)
    Subcooled liquid VP: 2.18E-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):  14.85
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.486 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.73E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.017E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  -14.817  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.737
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9910
   Biowin2 (Non-Linear Model)     :   0.9576
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2700  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7228  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0966
   Biowin6 (MITI Non-Linear Model):   0.0060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4522
 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):  2.91E-010 Pa (2.18E-012 mm Hg)
  Log Koa (Koawin est  ): 17.737
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.03E+004 
       Octanol/air (Koa) model:  1.34E+005 
   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 =  19.6695 E-12 cm3/molecule-sec
      Half-Life =     0.544 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.525 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    :  4.845E+004
      Log Koc:  4.685 

 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 = 1.545 (BCF = 35.11)
       log Kow used: 2.92 (estimated)

 Volatilization from Water:
    Henry LC:  3.73E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.025E+013  hours   (1.26E+012 days)
    Half-Life from Model Lake :   3.3E+014  hours   (1.375E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               5.06  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.95  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       0.000246        13.1         1000       
   Water     13.2            900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  0.252           8.1e+003     0          
     Persistence Time: 1.76e+003 hr

    Click to predict properties on the Chemicalize site


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