ChemSpider 2D Image | N-Benzyl-1H-benzotriazol-1-amine | C13H12N4

N-Benzyl-1H-benzotriazol-1-amine

  • Molecular FormulaC13H12N4
  • Average mass224.261 Da
  • Monoisotopic mass224.106201 Da
  • ChemSpider ID4158

More details:






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

1H-1,2,3-Benzotriazol-1-amine, N-(phenylmethyl)- [ACD/Index Name]
N-Benzyl-1H-benzotriazol-1-amin [German] [ACD/IUPAC Name]
N-Benzyl-1H-benzotriazol-1-amine [ACD/IUPAC Name]
N-Benzyl-1H-benzotriazol-1-amine [French] [ACD/IUPAC Name]
105026-59-3 [RN]
1-BBT
1H-Benzotriazol-1-amine, N-(phenylmethyl)-
1H-Benzotriazol-1-amine,N-(phenylmethyl)-
1H-Benzotriazole, 1-(phenylmethylamino)-
MFCD03990456
More...

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

NCI60_006747 [DBID]
NSC622729 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 405.2±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.7±3.0 kJ/mol
Flash Point: 198.9±26.8 °C
Index of Refraction: 1.673
Molar Refractivity: 67.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.86
ACD/LogD (pH 5.5): 2.44
ACD/BCF (pH 5.5): 42.06
ACD/KOC (pH 5.5): 505.79
ACD/LogD (pH 7.4): 2.44
ACD/BCF (pH 7.4): 42.08
ACD/KOC (pH 7.4): 505.96
Polar Surface Area: 43 Å2
Polarizability: 26.9±0.5 10-24cm3
Surface Tension: 51.3±7.0 dyne/cm
Molar Volume: 181.3±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):  376.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.86E-006  (Modified Grain method)
    Subcooled liquid VP: 3.09E-005 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) =  1882.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.53E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.442E-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:  -8.841  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.771
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7689
   Biowin2 (Non-Linear Model)     :   0.8352
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7256  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5291  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0632
   Biowin6 (MITI Non-Linear Model):   0.0478
 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):  0.00412 Pa (3.09E-005 mm Hg)
  Log Koa (Koawin est  ): 10.771
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000728 
       Octanol/air (Koa) model:  0.0145 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0256 
       Mackay model           :  0.055 
       Octanol/air (Koa) model:  0.537 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.5313 E-12 cm3/molecule-sec
      Half-Life =     0.736 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.833 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0403 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.617E+004
      Log Koc:  4.983 

 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:  3.53E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.484E+007  hours   (1.035E+006 days)
    Half-Life from Model Lake :  2.71E+008  hours   (1.129E+007 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       0.000358        17.7         1000       
   Water     24.3            900          1000       
   Soil      75.6            1.8e+003     1000       
   Sediment  0.0868          8.1e+003     0          
     Persistence Time: 1.39e+003 hr




                    

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