ChemSpider 2D Image | 2-(1H-Benzotriazol-1-yl)-N-benzylacetamide | C15H14N4O

2-(1H-Benzotriazol-1-yl)-N-benzylacetamide

  • Molecular FormulaC15H14N4O
  • Average mass266.298 Da
  • Monoisotopic mass266.116760 Da
  • ChemSpider ID640913

More details:

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

1H-1,2,3-Benzotriazole-1-acetamide, N-(phenylmethyl)- [ACD/Index Name]
2-(1H-Benzotriazol-1-yl)-N-benzylacetamid [German] [ACD/IUPAC Name]
2-(1H-Benzotriazol-1-yl)-N-benzylacetamide [ACD/IUPAC Name]
2-(1H-Benzotriazol-1-yl)-N-benzylacétamide [French] [ACD/IUPAC Name]
2-(1H-1,2,3-benzotriazol-1-yl)-N-benzylacetamide
2-(1H-benzo[d][1,2,3]triazol-1-yl)-N-benzylacetamide
2-(benzotriazol-1-yl)-N-benzylacetamide
2-benzotriazolyl-N-benzylacetamide
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]

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

MLS000096796 [DBID]
SMR000074128 [DBID]
ZINC00148720 [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: 552.3±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.3±3.0 kJ/mol
Flash Point: 287.8±28.2 °C
Index of Refraction: 1.662
Molar Refractivity: 78.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.12
ACD/LogD (pH 5.5): 1.57
ACD/BCF (pH 5.5): 9.22
ACD/KOC (pH 5.5): 170.68
ACD/LogD (pH 7.4): 1.57
ACD/BCF (pH 7.4): 9.22
ACD/KOC (pH 7.4): 170.69
Polar Surface Area: 60 Å2
Polarizability: 30.9±0.5 10-24cm3
Surface Tension: 52.8±7.0 dyne/cm
Molar Volume: 210.8±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) =  1.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.72E-009  (Modified Grain method)
    Subcooled liquid VP: 1.23E-007 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):  425.8
       log Kow used: 1.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2694.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.42E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.415E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.94  (KowWin est)
  Log Kaw used:  -11.463  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.403
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9590
   Biowin2 (Non-Linear Model)     :   0.9763
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5785  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6738  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1142
   Biowin6 (MITI Non-Linear Model):   0.0526
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3538
 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):  1.64E-005 Pa (1.23E-007 mm Hg)
  Log Koa (Koawin est  ): 13.403
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.183 
       Octanol/air (Koa) model:  6.21 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.869 
       Mackay model           :  0.936 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.8750 E-12 cm3/molecule-sec
      Half-Life =     0.674 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.085 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.902 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.184E+004
      Log Koc:  4.913 

 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 = 0.791 (BCF = 6.177)
       log Kow used: 1.94 (estimated)

 Volatilization from Water:
    Henry LC:  8.42E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.135E+010  hours   (4.728E+008 days)
    Half-Life from Model Lake : 1.238E+011  hours   (5.158E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.10  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       8.77e-006       16.2         1000       
   Water     24.1            900          1000       
   Soil      75.8            1.8e+003     1000       
   Sediment  0.0871          8.1e+003     0          
     Persistence Time: 1.39e+003 hr

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