ChemSpider 2D Image | 1-Butyl-1H-benzotriazole | C10H13N3

1-Butyl-1H-benzotriazole

  • Molecular FormulaC10H13N3
  • Average mass175.230 Da
  • Monoisotopic mass175.110947 Da
  • ChemSpider ID3603063

More details:

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

1-Butyl-1H-benzo[d][1,2,3]triazole
1-Butyl-1H-benzotriazol [German] [ACD/IUPAC Name]
1-Butyl-1H-benzotriazole [ACD/IUPAC Name]
1-Butyl-1H-benzotriazole [French] [ACD/IUPAC Name]
1H-1,2,3-Benzotriazole, 1-butyl- [ACD/Index Name]
708-43-0 [RN]
[708-43-0] [RN]
1-Butyl benzotriazole
1-butyl-1H-1,2,3-benzotriazole
1-Butylbenzotriazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 306.4±11.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.5±3.0 kJ/mol
    Flash Point: 139.1±19.3 °C
    Index of Refraction: 1.601
    Molar Refractivity: 53.4±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.65
    ACD/LogD (pH 5.5): 2.51
    ACD/BCF (pH 5.5): 47.64
    ACD/KOC (pH 5.5): 552.94
    ACD/LogD (pH 7.4): 2.51
    ACD/BCF (pH 7.4): 47.64
    ACD/KOC (pH 7.4): 552.98
    Polar Surface Area: 31 Å2
    Polarizability: 21.2±0.5 10-24cm3
    Surface Tension: 42.1±7.0 dyne/cm
    Molar Volume: 155.8±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) =  2.61
    Log Kow (Exper. database match) =  2.57
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  300.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  93.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000422  (Modified Grain method)
    Subcooled liquid VP: 0.00194 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):  370.8
       log Kow used: 2.57 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  520.76 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.32E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.624E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.57  (exp database)
  Log Kaw used:  -3.524  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.094
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7726
   Biowin2 (Non-Linear Model)     :   0.9140
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1103  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8640  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3723
   Biowin6 (MITI Non-Linear Model):   0.3220
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1350
 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):  0.259 Pa (0.00194 mm Hg)
  Log Koa (Koawin est  ): 6.094
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.16E-005 
       Octanol/air (Koa) model:  3.05E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000419 
       Mackay model           :  0.000927 
       Octanol/air (Koa) model:  2.44E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.8780 E-12 cm3/molecule-sec
      Half-Life =     2.193 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.313 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000673 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.083E+004
      Log Koc:  4.034 

 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 = 1.279 (BCF = 19.01)
       log Kow used: 2.57 (expkow database)

 Volatilization from Water:
    Henry LC:  7.32E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      107.2  hours   (4.468 days)
    Half-Life from Model Lake :       1281  hours   (53.37 days)

 Removal In Wastewater Treatment:
    Total removal:               3.71  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.20  percent
    Total to Air:                0.40  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.15            52.6         1000       
   Water     26.2            360          1000       
   Soil      70.4            720          1000       
   Sediment  0.205           3.24e+003    0          
     Persistence Time: 460 hr

    Click to predict properties on the Chemicalize site


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