ChemSpider 2D Image | 1-Methylbenzotriazole | C7H7N3

1-Methylbenzotriazole

  • Molecular FormulaC7H7N3
  • Average mass133.151 Da
  • Monoisotopic mass133.063995 Da
  • ChemSpider ID24133

More details:






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

1H-1,2,3-Benzotriazole, 1-methyl- [ACD/Index Name]
1H-Benzotriazole, 1-methyl
1-Methyl-1H-1,2,3-benzotriazole
1-Methyl-1H-benzotriazol [German] [ACD/IUPAC Name]
1-Methyl-1H-benzotriazole [ACD/IUPAC Name]
1-Méthyl-1H-benzotriazole [French] [ACD/IUPAC Name]
1-Methylbenzotriazole
249-596-6 [EINECS]
[13351-73-0]
13351-73-0 [RN]
More...

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

BRN 0118900 [DBID]
CCRIS 4693 [DBID]
CCRIS 4738 [DBID]
NSC 11743 [DBID]
NSC11743 [DBID]
Olin 53734 [DBID]
ZINC00405132 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-32960]
    • Safety:

      20/21/22 Novochemy [NC-32960]
      20/21/36/37/39 Novochemy [NC-32960]
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar L00297
      GHS07; GHS09 Novochemy [NC-32960]
      H304; H403 Novochemy [NC-32960]
      IRRITANT Matrix Scientific 057129
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-32960]
      R22 Novochemy [NC-32960]
      Warning Novochemy [NC-32960]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 270.5±9.0 °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: 117.4±18.7 °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: 1.06
ACD/LogD (pH 5.5): 1.31
ACD/BCF (pH 5.5): 5.79
ACD/KOC (pH 5.5): 122.30
ACD/LogD (pH 7.4): 1.31
ACD/BCF (pH 7.4): 5.79
ACD/KOC (pH 7.4): 122.31
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) =  1.14
    Log Kow (Exper. database match) =  1.13
       Exper. Ref:  Hansch,C & Leo,A (1985)

 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):  0.00393  (Modified Grain method)
    MP  (exp database):  64.5 deg C
    BP  (exp database):  270.5 deg C
    Subcooled liquid VP: 0.00921 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):  9682
       log Kow used: 1.13 (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]:  7.111E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.13  (exp database)
  Log Kaw used:  -3.893  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.023
      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):  1.23 Pa (0.00921 mm Hg)
  Log Koa (Koawin est  ): 5.023
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.44E-006 
       Octanol/air (Koa) model:  2.59E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.82E-005 
       Mackay model           :  0.000195 
       Octanol/air (Koa) model:  2.07E-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): 0.000142 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1647
      Log Koc:  3.217 

 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 = 0.170 (BCF = 1.479)
       log Kow used: 1.13 (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:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       6.47            226          1000       
   Water     40.2            360          1000       
   Soil      53.2            720          1000       
   Sediment  0.083           3.24e+003    0          
     Persistence Time: 395 hr




                    

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