ChemSpider 2D Image | 119183 | C7H7N3

119183

  • Molecular FormulaC7H7N3
  • Average mass133.151 Da
  • Monoisotopic mass133.063995 Da
  • ChemSpider ID109219

More details:






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

119183
1H-1,2,3-Benzotriazole, 4-methyl- [ACD/Index Name]
1H-1,2,3-Benzotriazole, 7-methyl- [ACD/Index Name]
1H-Benzotriazole, 4(or 5)-methyl-
249-921-1 [EINECS]
29385-43-1 [RN]
4-Methyl-1H-benzotriazol [German] [ACD/IUPAC Name]
4-Methyl-1H-benzotriazole [ACD/IUPAC Name]
4-Méthyl-1H-benzotriazole [French] [ACD/IUPAC Name]
4-TOLYLTRIAZOLE
More...

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

MFCD00035800 [DBID]
QKK8999IZA [DBID]
UNII:QKK8999IZA [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 360.6±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.6±3.0 kJ/mol
Flash Point: 181.5±12.2 °C
Index of Refraction: 1.680
Molar Refractivity: 39.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.80
ACD/LogD (pH 5.5): 1.71
ACD/BCF (pH 5.5): 11.76
ACD/KOC (pH 5.5): 203.16
ACD/LogD (pH 7.4): 1.69
ACD/BCF (pH 7.4): 11.27
ACD/KOC (pH 7.4): 194.55
Polar Surface Area: 42 Å2
Polarizability: 15.7±0.5 10-24cm3
Surface Tension: 64.7±3.0 dyne/cm
Molar Volume: 104.6±3.0 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

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  311.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.751  (Modified Grain method)
    MP  (exp database):  76-87 deg C
    BP  (exp database):  160 deg C
    Subcooled liquid VP: 2.29 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):  3069
       log Kow used: 1.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10100 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.287E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.71  (KowWin est)
  Log Kaw used:  -5.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.889
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7388
   Biowin2 (Non-Linear Model)     :   0.8449
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8301  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5871  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3821
   Biowin6 (MITI Non-Linear Model):   0.3428
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1780
 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):  305 Pa (2.29 mm Hg)
  Log Koa (Koawin est  ): 6.889
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.83E-009 
       Octanol/air (Koa) model:  1.9E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.55E-007 
       Mackay model           :  7.86E-007 
       Octanol/air (Koa) model:  0.000152 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.7466 E-12 cm3/molecule-sec
      Half-Life =     3.894 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    46.731 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.7E-007 (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 = 0.620 (BCF = 4.168)
       log Kow used: 1.71 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4171  hours   (173.8 days)
    Half-Life from Model Lake :  4.56E+004  hours   (1900 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.92            93.5         1000       
   Water     29.8            360          1000       
   Soil      68.2            720          1000       
   Sediment  0.0807          3.24e+003    0          
     Persistence Time: 537 hr




                    

Click to predict properties on the Chemicalize site






Advertisement