ChemSpider 2D Image | 2-(4-Methoxyphenyl)-2H-benzotriazol-5-amine | C13H12N4O

2-(4-Methoxyphenyl)-2H-benzotriazol-5-amine

  • Molecular FormulaC13H12N4O
  • Average mass240.261 Da
  • Monoisotopic mass240.101105 Da
  • ChemSpider ID629480

More details:

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

2-(4-methoxyphenyl)-1,2,3-benzotriazol-5-amine
2-(4-methoxyphenyl)-2H-1,2,3-benzotriazol-5-amine
2-(4-methoxyphenyl)-2H-1,2,3-benzotriazol-5-ylamine
2-(4-Methoxyphenyl)-2H-benzotriazol-5-amin [German] [ACD/IUPAC Name]
2-(4-Methoxyphenyl)-2H-benzotriazol-5-amine [ACD/IUPAC Name]
2-(4-Méthoxyphényl)-2H-benzotriazol-5-amine [French] [ACD/IUPAC Name]
2H-1,2,3-Benzotriazol-5-amine, 2-(4-methoxyphenyl)- [ACD/Index Name]
6659-92-3 [RN]
[2-(4-methoxyphenyl)benzotriazol-5-yl]amine
[6659-92-3] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00434232 [DBID]
BAS 06839558 [DBID]
ZINC00123074 [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: 467.0±51.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 72.9±3.0 kJ/mol
    Flash Point: 236.2±30.4 °C
    Index of Refraction: 1.684
    Molar Refractivity: 68.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.71
    ACD/LogD (pH 5.5): 2.41
    ACD/BCF (pH 5.5): 40.03
    ACD/KOC (pH 5.5): 487.53
    ACD/LogD (pH 7.4): 2.41
    ACD/BCF (pH 7.4): 40.21
    ACD/KOC (pH 7.4): 489.79
    Polar Surface Area: 66 Å2
    Polarizability: 27.0±0.5 10-24cm3
    Surface Tension: 53.6±7.0 dyne/cm
    Molar Volume: 179.0±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) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.58E-008  (Modified Grain method)
    Subcooled liquid VP: 3.31E-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):  435.1
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2042.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.961E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -12.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.433
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5313
   Biowin2 (Non-Linear Model)     :   0.4846
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4751  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4698  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0928
   Biowin6 (MITI Non-Linear Model):   0.0307
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0113
 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):  0.000441 Pa (3.31E-006 mm Hg)
  Log Koa (Koawin est  ): 14.433
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0068 
       Octanol/air (Koa) model:  66.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.197 
       Mackay model           :  0.352 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.3998 E-12 cm3/molecule-sec
      Half-Life =     0.150 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.798 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.275 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.338E+004
      Log Koc:  4.637 

 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 = 0.913 (BCF = 8.185)
       log Kow used: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.176E+010  hours   (3.407E+009 days)
    Half-Life from Model Lake : 8.919E+011  hours   (3.716E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  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       1.36e-007       3.6          1000       
   Water     21.5            900          1000       
   Soil      78.4            1.8e+003     1000       
   Sediment  0.0925          8.1e+003     0          
     Persistence Time: 1.47e+003 hr

    Click to predict properties on the Chemicalize site


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