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ChemSpider 2D Image | 1-(4-Fluorobenzyl)-1H-benzotriazole | C13H10FN3

1-(4-Fluorobenzyl)-1H-benzotriazole

  • Molecular FormulaC13H10FN3
  • Average mass227.237 Da
  • Monoisotopic mass227.085876 Da
  • ChemSpider ID640912

More details:

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

1-(4-Fluorbenzyl)-1H-benzotriazol [German] [ACD/IUPAC Name]
1-(4-Fluorobenzyl)-1H-benzotriazole [ACD/IUPAC Name]
1-(4-Fluorobenzyl)-1H-benzotriazole [French] [ACD/IUPAC Name]
1H-1,2,3-Benzotriazole, 1-[(4-fluorophenyl)methyl]- [ACD/Index Name]
(4-Fluorophenyl)methyl-1H-benzotriazole
[(4-fluorophenyl)methyl]benzotriazole
1-[(4-Fluorophenyl)methyl]-1H-1,2,3-benzotriazole
1-[(4-fluorophenyl)methyl]benzotriazole
148004-76-6 [RN]

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

ChemDiv3_005939 [DBID]
ZINC00148719 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 406.0±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.2±3.0 kJ/mol
Flash Point: 199.3±24.0 °C
Index of Refraction: 1.641
Molar Refractivity: 64.7±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.97
ACD/LogD (pH 5.5): 2.78
ACD/BCF (pH 5.5): 76.52
ACD/KOC (pH 5.5): 776.28
ACD/LogD (pH 7.4): 2.78
ACD/BCF (pH 7.4): 76.53
ACD/KOC (pH 7.4): 776.33
Polar Surface Area: 31 Å2
Polarizability: 25.7±0.5 10-24cm3
Surface Tension: 45.3±7.0 dyne/cm
Molar Volume: 179.5±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) =  3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  352.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000118 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):  78.99
       log Kow used: 3.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  87.965 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.95E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.391E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (KowWin est)
  Log Kaw used:  -4.919  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.969
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1706
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2901  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5333  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0635
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0653
 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):  0.0157 Pa (0.000118 mm Hg)
  Log Koa (Koawin est  ): 7.969
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000191 
       Octanol/air (Koa) model:  2.29E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00684 
       Mackay model           :  0.015 
       Octanol/air (Koa) model:  0.00183 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.9096 E-12 cm3/molecule-sec
      Half-Life =     2.179 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.143 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0109 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.124E+005
      Log Koc:  5.051 

 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 = 1.645 (BCF = 44.14)
       log Kow used: 3.05 (estimated)

 Volatilization from Water:
    Henry LC:  2.95E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2993  hours   (124.7 days)
    Half-Life from Model Lake : 3.278E+004  hours   (1366 days)

 Removal In Wastewater Treatment:
    Total removal:               6.15  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.01  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.829           52.3         1000       
   Water     16.8            900          1000       
   Soil      82              1.8e+003     1000       
   Sediment  0.427           8.1e+003     0          
     Persistence Time: 1.24e+003 hr

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