ChemSpider 2D Image | 5,6-Dimethyl-1H-benzotriazole | C8H9N3

5,6-Dimethyl-1H-benzotriazole

  • Molecular FormulaC8H9N3
  • Average mass147.177 Da
  • Monoisotopic mass147.079651 Da
  • ChemSpider ID70242

More details:

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

224-058-3 [EINECS]
2H-1,2,3-Benzotriazole, 5,6-dimethyl- [ACD/Index Name]
4184-79-6 [RN]
5,6-dimethyl-1H-1,2,3-benzotriazole
5,6-Dimethyl-1H-benzotriazol [German] [ACD/IUPAC Name]
5,6-Dimethyl-1H-benzotriazole [ACD/IUPAC Name]
5,6-Diméthyl-1H-benzotriazole [French] [ACD/IUPAC Name]
5,6-Dimethyl-2H-benzotriazol [German] [ACD/IUPAC Name]
5,6-Dimethyl-2H-benzotriazole [ACD/IUPAC Name]
5,6-Diméthyl-2H-benzotriazole [French] [ACD/IUPAC Name]
More...

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

AI3-52170 [DBID]
MFCD00149344 [DBID]
NSC62005 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 373.5±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.1±3.0 kJ/mol
Flash Point: 184.5±12.2 °C
Index of Refraction: 1.655
Molar Refractivity: 44.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.26
ACD/LogD (pH 5.5): 2.08
ACD/BCF (pH 5.5): 22.27
ACD/KOC (pH 5.5): 320.84
ACD/LogD (pH 7.4): 2.06
ACD/BCF (pH 7.4): 21.64
ACD/KOC (pH 7.4): 311.69
Polar Surface Area: 42 Å2
Polarizability: 17.6±0.5 10-24cm3
Surface Tension: 58.5±3.0 dyne/cm
Molar Volume: 120.9±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) =  2.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  325.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.55E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000508 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):  914.2
       log Kow used: 2.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3330.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.79E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.599E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.26  (KowWin est)
  Log Kaw used:  -5.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.396
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7868
   Biowin2 (Non-Linear Model)     :   0.8882
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7242  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4983  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3736
   Biowin6 (MITI Non-Linear Model):   0.2955
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0983
 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):  0.0677 Pa (0.000508 mm Hg)
  Log Koa (Koawin est  ): 7.396
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.43E-005 
       Octanol/air (Koa) model:  6.11E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0016 
       Mackay model           :  0.00353 
       Octanol/air (Koa) model:  0.000489 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.4722 E-12 cm3/molecule-sec
      Half-Life =     3.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    36.965 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00256 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2668
      Log Koc:  3.426 

 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 = 1.041 (BCF = 11)
       log Kow used: 2.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.79E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3969  hours   (165.4 days)
    Half-Life from Model Lake :  4.34E+004  hours   (1808 days)

 Removal In Wastewater Treatment:
    Total removal:               2.58  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.47  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       0.872           73.9         1000       
   Water     22.2            900          1000       
   Soil      76.8            1.8e+003     1000       
   Sediment  0.122           8.1e+003     0          
     Persistence Time: 1.17e+003 hr

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