ChemSpider 2D Image | MFCD00227101 | C13H11N3

MFCD00227101

  • Molecular FormulaC13H11N3
  • Average mass209.247 Da
  • Monoisotopic mass209.095291 Da
  • ChemSpider ID454643

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

1-benzyl-1H-1,2,3-benzotriazole|1-BENZYL-1H-BENZOTRIAZOLE
1-Benzyl-1H-benzo[d][1,2,3]triazole
1-Benzyl-1H-benzotriazol [German] [ACD/IUPAC Name]
1-Benzyl-1H-benzotriazole [ACD/IUPAC Name]
1-Benzyl-1H-benzotriazole [French] [ACD/IUPAC Name]
1H-1,2,3-Benzotriazole, 1-(phenylmethyl)- [ACD/Index Name]
1H-Benzotriazole, 1-(phenylmethyl)-
1H-Benzotriazole, 1-benzyl-
4706-43-8 [RN]
MFCD00227101
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02913586 [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: 400.9±24.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.6±3.0 kJ/mol
    Flash Point: 196.3±22.9 °C
    Index of Refraction: 1.656
    Molar Refractivity: 64.9±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.92
    ACD/LogD (pH 5.5): 2.70
    ACD/BCF (pH 5.5): 66.05
    ACD/KOC (pH 5.5): 698.63
    ACD/LogD (pH 7.4): 2.70
    ACD/BCF (pH 7.4): 66.05
    ACD/KOC (pH 7.4): 698.68
    Polar Surface Area: 31 Å2
    Polarizability: 25.7±0.5 10-24cm3
    Surface Tension: 48.3±7.0 dyne/cm
    Molar Volume: 176.6±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) =  2.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  354.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000102 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):  145.8
       log Kow used: 2.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  93.266 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.53E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.945E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.84  (KowWin est)
  Log Kaw used:  -4.985  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.825
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7760
   Biowin2 (Non-Linear Model)     :   0.8625
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7588  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5507  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1079
   Biowin6 (MITI Non-Linear Model):   0.0719
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1881
 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):  0.0136 Pa (0.000102 mm Hg)
  Log Koa (Koawin est  ): 7.825
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000221 
       Octanol/air (Koa) model:  1.64E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0079 
       Mackay model           :  0.0173 
       Octanol/air (Koa) model:  0.00131 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.7791 E-12 cm3/molecule-sec
      Half-Life =     1.578 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.934 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0126 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.941E+004
      Log Koc:  4.841 

 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 = 1.490 (BCF = 30.94)
       log Kow used: 2.84 (estimated)

 Volatilization from Water:
    Henry LC:  2.53E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3349  hours   (139.5 days)
    Half-Life from Model Lake : 3.666E+004  hours   (1527 days)

 Removal In Wastewater Treatment:
    Total removal:               4.55  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.42  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.56            37.9         1000       
   Water     22.5            360          1000       
   Soil      75.7            720          1000       
   Sediment  0.28            3.24e+003    0          
     Persistence Time: 547 hr

    Click to predict properties on the Chemicalize site


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