ChemSpider 2D Image | 4-(Difluoromethyl)-1-(4-methylphenyl)-1H-1,2,3-triazole | C10H9F2N3

4-(Difluoromethyl)-1-(4-methylphenyl)-1H-1,2,3-triazole

  • Molecular FormulaC10H9F2N3
  • Average mass209.195 Da
  • Monoisotopic mass209.076447 Da
  • ChemSpider ID17233805

More details:

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

1H-1,2,3-Triazole, 4-(difluoromethyl)-1-(4-methylphenyl)- [ACD/Index Name]
4-(Difluormethyl)-1-(4-methylphenyl)-1H-1,2,3-triazol [German] [ACD/IUPAC Name]
4-(Difluoromethyl)-1-(4-methylphenyl)-1H-1,2,3-triazole [ACD/IUPAC Name]
4-(Difluorométhyl)-1-(4-méthylphényl)-1H-1,2,3-triazole [French] [ACD/IUPAC Name]
4-(difluoromethyl)-1-p-tolyl-1H-1,2,3-triazole
916151-15-0 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 319.1±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.1±3.0 kJ/mol
Flash Point: 146.8±30.7 °C
Index of Refraction: 1.571
Molar Refractivity: 53.2±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.63
ACD/LogD (pH 5.5): 2.29
ACD/BCF (pH 5.5): 32.38
ACD/KOC (pH 5.5): 419.45
ACD/LogD (pH 7.4): 2.29
ACD/BCF (pH 7.4): 32.38
ACD/KOC (pH 7.4): 419.45
Polar Surface Area: 31 Å2
Polarizability: 21.1±0.5 10-24cm3
Surface Tension: 36.4±7.0 dyne/cm
Molar Volume: 161.7±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) =  2.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  290.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000824  (Modified Grain method)
    Subcooled liquid VP: 0.00328 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):  656.3
       log Kow used: 2.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  483.39 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.63E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.456E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.08  (KowWin est)
  Log Kaw used:  -5.969  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.049
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7026
   Biowin2 (Non-Linear Model)     :   0.6491
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6620  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4774  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1973
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0202
 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):  0.437 Pa (0.00328 mm Hg)
  Log Koa (Koawin est  ): 8.049
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.86E-006 
       Octanol/air (Koa) model:  2.75E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000248 
       Mackay model           :  0.000548 
       Octanol/air (Koa) model:  0.00219 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.4087 E-12 cm3/molecule-sec
      Half-Life =     2.426 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.113 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000398 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.711E+004
      Log Koc:  4.433 

 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 = 0.902 (BCF = 7.975)
       log Kow used: 2.08 (estimated)

 Volatilization from Water:
    Henry LC:  2.63E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.22E+004  hours   (1342 days)
    Half-Life from Model Lake : 3.514E+005  hours   (1.464E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.33  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.23  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.218           58.2         1000       
   Water     22.6            900          1000       
   Soil      77.1            1.8e+003     1000       
   Sediment  0.096           8.1e+003     0          
     Persistence Time: 1.34e+003 hr

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