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ChemSpider 2D Image | 2-methylbenzotriazole | C7H7N3

2-methylbenzotriazole

  • Molecular FormulaC7H7N3
  • Average mass133.151 Da
  • Monoisotopic mass133.063995 Da
  • ChemSpider ID77108

More details:






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

16584-00-2 [RN]
2H-1,2,3-Benzotriazole, 2-methyl- [ACD/Index Name]
2H-Benzotriazole, 2-methyl-
2-Methyl-2H-1,2,3-benzotriazole
2-Methyl-2H-benzotriazol [German] [ACD/IUPAC Name]
2-Methyl-2H-benzotriazole [ACD/IUPAC Name]
2-Méthyl-2H-benzotriazole [French] [ACD/IUPAC Name]
2-methylbenzotriazole
16907-11-2 [RN]
2-Methyl-1,2,3-benzotriazole
More...

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

NSC11744 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 250.8±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.8±3.0 kJ/mol
Flash Point: 105.5±22.6 °C
Index of Refraction: 1.659
Molar Refractivity: 39.6±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.56
ACD/LogD (pH 5.5): 1.82
ACD/BCF (pH 5.5): 14.10
ACD/KOC (pH 5.5): 231.30
ACD/LogD (pH 7.4): 1.82
ACD/BCF (pH 7.4): 14.11
ACD/KOC (pH 7.4): 231.43
Polar Surface Area: 31 Å2
Polarizability: 15.7±0.5 10-24cm3
Surface Tension: 47.0±7.0 dyne/cm
Molar Volume: 107.4±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) =  1.71
    Log Kow (Exper. database match) =  1.64
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  251.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  64.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0104  (Modified Grain method)
    Subcooled liquid VP: 0.024 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):  3552
       log Kow used: 1.64 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16160 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.13E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.130E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.64  (exp database)
  Log Kaw used:  -3.893  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.533
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6842
   Biowin2 (Non-Linear Model)     :   0.7536
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9049  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6556  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3493
   Biowin6 (MITI Non-Linear Model):   0.3061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3748
 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):  3.2 Pa (0.024 mm Hg)
  Log Koa (Koawin est  ): 5.533
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.37E-007 
       Octanol/air (Koa) model:  8.38E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.39E-005 
       Mackay model           :  7.5E-005 
       Octanol/air (Koa) model:  6.7E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.1360 E-12 cm3/molecule-sec
      Half-Life =     9.415 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   112.986 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.44E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1613
      Log Koc:  3.208 

 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 = 0.563 (BCF = 3.654)
       log Kow used: 1.64 (expkow database)

 Volatilization from Water:
    Henry LC:  3.13E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        217  hours   (9.043 days)
    Half-Life from Model Lake :       2464  hours   (102.7 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  percent
    Total to Air:                0.18  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.84            226          1000       
   Water     34.5            360          1000       
   Soil      59.6            720          1000       
   Sediment  0.089           3.24e+003    0          
     Persistence Time: 426 hr




                    

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