ChemSpider 2D Image | 1-Methyl-1H-benzotriazole-5-carboxylic acid | C8H7N3O2

1-Methyl-1H-benzotriazole-5-carboxylic acid

  • Molecular FormulaC8H7N3O2
  • Average mass177.160 Da
  • Monoisotopic mass177.053833 Da
  • ChemSpider ID2056862

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

1H-1,2,3-Benzotriazole-5-carboxylic acid, 1-methyl- [ACD/Index Name]
1-METHYL-1,2,3-BENZOTRIAZOLE-5-CARBOXYLIC ACID
1-METHYL-1H-1,2,3-BENZOTRIAZOLE-5-CARBOXYLIC ACID
1-methyl-1H-benzo[d][1,2,3]triazole-5-carboxylic acid
1-Methyl-1H-benzotriazol-5-carbonsäure [German] [ACD/IUPAC Name]
1-Methyl-1H-benzotriazole-5-carboxy; lic acid
1-Methyl-1H-benzotriazole-5-carboxylic acid [ACD/IUPAC Name]
305381-67-3 [RN]
Acide 1-méthyl-1H-benzotriazole-5-carboxylique [French] [ACD/IUPAC Name]
[305381-67-3] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD03086163 [DBID]
SDCCGMLS-0066042.P001 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 432.4±18.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.5±3.0 kJ/mol
    Flash Point: 215.3±21.2 °C
    Index of Refraction: 1.704
    Molar Refractivity: 45.9±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.17
    ACD/LogD (pH 5.5): -0.67
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.47
    ACD/LogD (pH 7.4): -1.87
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 68 Å2
    Polarizability: 18.2±0.5 10-24cm3
    Surface Tension: 61.5±7.0 dyne/cm
    Molar Volume: 118.2±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) =  1.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  353.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.34E-006  (Modified Grain method)
    Subcooled liquid VP: 0.000112 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):  7672
       log Kow used: 1.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15317 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.30E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.230E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.02  (KowWin est)
  Log Kaw used:  -8.589  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.609
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8401
   Biowin2 (Non-Linear Model)     :   0.9486
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8955  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5999  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5871
   Biowin6 (MITI Non-Linear Model):   0.5587
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7358
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0149 Pa (0.000112 mm Hg)
  Log Koa (Koawin est  ): 9.609
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000201 
       Octanol/air (Koa) model:  0.000998 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0072 
       Mackay model           :  0.0158 
       Octanol/air (Koa) model:  0.0739 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.0263 E-12 cm3/molecule-sec
      Half-Life =    10.422 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0115 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  144.3
      Log Koc:  2.159 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 1.02 (estimated)

 Volatilization from Water:
    Henry LC:  6.3E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.237E+007  hours   (5.154E+005 days)
    Half-Life from Model Lake : 1.349E+008  hours   (5.623E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.00142         250          1000       
   Water     34.4            360          1000       
   Soil      65.5            720          1000       
   Sediment  0.0692          3.24e+003    0          
     Persistence Time: 611 hr

    Click to predict properties on the Chemicalize site


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