ChemSpider 2D Image | 4-(1H-Benzotriazol-1-ylmethyl)aniline | C13H12N4

4-(1H-Benzotriazol-1-ylmethyl)aniline

  • Molecular FormulaC13H12N4
  • Average mass224.261 Da
  • Monoisotopic mass224.106201 Da
  • ChemSpider ID2045095

More details:

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

129075-89-4 [RN]
4-(1H-1,2,3-Benzotriazol-1-ylmethyl)benzenamine
4-(1H-Benzotriazol-1-ylmethyl)anilin [German] [ACD/IUPAC Name]
4-(1H-Benzotriazol-1-ylmethyl)aniline [ACD/IUPAC Name]
4-(1H-Benzotriazol-1-ylméthyl)aniline [French] [ACD/IUPAC Name]
4-[(1H-Benzo[d][1,2,3]triazol-1-yl)methyl]aniline [ACD/IUPAC Name]
526029 [Beilstein]
631-390-6 [EINECS]
Benzenamine, 4-(1H-1,2,3-benzotriazol-1-ylmethyl)- [ACD/Index Name]
T56 BNNNJ B1R DZ [WLN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00170382 [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: 471.1±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.4±3.0 kJ/mol
Flash Point: 238.7±24.0 °C
Index of Refraction: 1.697
Molar Refractivity: 66.8±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.64
ACD/LogD (pH 5.5): 1.77
ACD/BCF (pH 5.5): 12.70
ACD/KOC (pH 5.5): 209.82
ACD/LogD (pH 7.4): 1.80
ACD/BCF (pH 7.4): 13.75
ACD/KOC (pH 7.4): 227.15
Polar Surface Area: 57 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 55.3±7.0 dyne/cm
Molar Volume: 173.4±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) =  1.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.61E-007  (Modified Grain method)
    Subcooled liquid VP: 9.67E-006 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):  737.5
       log Kow used: 1.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1176.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.93E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.444E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.93  (KowWin est)
  Log Kaw used:  -8.438  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.368
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4070
   Biowin2 (Non-Linear Model)     :   0.1108
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5686  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4158  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1027
   Biowin6 (MITI Non-Linear Model):   0.0129
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2125
 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):  0.00129 Pa (9.67E-006 mm Hg)
  Log Koa (Koawin est  ): 10.368
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00233 
       Octanol/air (Koa) model:  0.00573 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0775 
       Mackay model           :  0.157 
       Octanol/air (Koa) model:  0.314 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 133.0815 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.964 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.117 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.878E+004
      Log Koc:  4.274 

 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 = 0.784 (BCF = 6.087)
       log Kow used: 1.93 (estimated)

 Volatilization from Water:
    Henry LC:  8.93E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.819E+006  hours   (4.091E+005 days)
    Half-Life from Model Lake : 1.071E+008  hours   (4.463E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.09  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       0.000964        1.93         1000       
   Water     24.4            900          1000       
   Soil      75.5            1.8e+003     1000       
   Sediment  0.087           8.1e+003     0          
     Persistence Time: 1.38e+003 hr

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