ChemSpider 2D Image | 2-Amino-6-benzotriazol-2-yl-4-methyl-phenol | C13H12N4O

2-Amino-6-benzotriazol-2-yl-4-methyl-phenol

  • Molecular FormulaC13H12N4O
  • Average mass240.261 Da
  • Monoisotopic mass240.101105 Da
  • ChemSpider ID12933947

More details:

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

2-amino-6-(2H-1,2,3-benzotriazol-2-yl)-4-methylphenol
2-Amino-6-(2H-benzotriazol-2-yl)-4-methylphenol [ACD/IUPAC Name]
2-Amino-6-(2H-benzotriazol-2-yl)-4-methylphenol [German] [ACD/IUPAC Name]
2-Amino-6-(2H-benzotriazol-2-yl)-4-méthylphénol [French] [ACD/IUPAC Name]
2-Amino-6-benzotriazol-2-yl-4-methyl-phenol
52357-20-7 [RN]
Phenol, 2-amino-6-(2H-1,2,3-benzotriazol-2-yl)-4-methyl- [ACD/Index Name]
2-Amino-6-(2H-benzo[d][1,2,3]triazol-2-yl)-4-methylphenol
6-amino-2-(2-hydrobenzotriazol-2-yl)-4-methylphenol
MFCD00087732 [MDL number]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 467.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.8±3.0 kJ/mol
Flash Point: 236.7±31.5 °C
Index of Refraction: 1.726
Molar Refractivity: 67.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.26
ACD/LogD (pH 5.5): 2.57
ACD/BCF (pH 5.5): 52.16
ACD/KOC (pH 5.5): 583.11
ACD/LogD (pH 7.4): 2.40
ACD/BCF (pH 7.4): 35.67
ACD/KOC (pH 7.4): 398.83
Polar Surface Area: 77 Å2
Polarizability: 26.7±0.5 10-24cm3
Surface Tension: 59.2±7.0 dyne/cm
Molar Volume: 169.8±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) =  2.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.47E-009  (Modified Grain method)
    Subcooled liquid VP: 1.59E-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):  447.1
       log Kow used: 2.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2454.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.16E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.454E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.08  (KowWin est)
  Log Kaw used:  -15.054  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.134
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5699
   Biowin2 (Non-Linear Model)     :   0.3048
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5148  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3639  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0053
   Biowin6 (MITI Non-Linear Model):   0.0160
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3054
 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):  2.12E-005 Pa (1.59E-007 mm Hg)
  Log Koa (Koawin est  ): 17.134
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.142 
       Octanol/air (Koa) model:  3.34E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.836 
       Mackay model           :  0.919 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.2760 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.638 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.878 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.784E+004
      Log Koc:  4.445 

 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 = 0.902 (BCF = 7.987)
       log Kow used: 2.08 (estimated)

 Volatilization from Water:
    Henry LC:  2.16E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.202E+013  hours   (1.751E+012 days)
    Half-Life from Model Lake : 4.584E+014  hours   (1.91E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.33  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.23  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       1.6e-009        1.28         1000       
   Water     21.6            900          1000       
   Soil      78.3            1.8e+003     1000       
   Sediment  0.0921          8.1e+003     0          
     Persistence Time: 1.46e+003 hr

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