ChemSpider 2D Image | 1-Benzyl-4-phenyl-3-(trifluoromethyl)-1H-pyrazole | C17H13F3N2

1-Benzyl-4-phenyl-3-(trifluoromethyl)-1H-pyrazole

  • Molecular FormulaC17H13F3N2
  • Average mass302.294 Da
  • Monoisotopic mass302.103088 Da
  • ChemSpider ID2061630

More details:

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

1-Benzyl-4-phenyl-3-(trifluormethyl)-1H-pyrazol [German] [ACD/IUPAC Name]
1-Benzyl-4-phenyl-3-(trifluoromethyl)-1H-pyrazole [ACD/IUPAC Name]
1-Benzyl-4-phényl-3-(trifluorométhyl)-1H-pyrazole [French] [ACD/IUPAC Name]
1H-Pyrazole, 4-phenyl-1-(phenylmethyl)-3-(trifluoromethyl)- [ACD/Index Name]
1-BENZYL-4-PHENYL-3-(TRIFLUOROMETHYL)PYRAZOLE
256414-78-5 [RN]
MFCD00098361 [MDL number]

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

ZINC02143760 [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: 428.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 65.8±3.0 kJ/mol
Flash Point: 213.2±28.7 °C
Index of Refraction: 1.555
Molar Refractivity: 80.4±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.11
ACD/LogD (pH 5.5): 4.93
ACD/BCF (pH 5.5): 3299.64
ACD/KOC (pH 5.5): 11484.51
ACD/LogD (pH 7.4): 4.93
ACD/BCF (pH 7.4): 3299.64
ACD/KOC (pH 7.4): 11484.51
Polar Surface Area: 18 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 36.6±7.0 dyne/cm
Molar Volume: 250.3±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) =  5.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-006  (Modified Grain method)
    Subcooled liquid VP: 2.53E-005 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):  0.5901
       log Kow used: 5.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.073397 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.24E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.186E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.04  (KowWin est)
  Log Kaw used:  -3.761  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.801
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3394
   Biowin2 (Non-Linear Model)     :   0.0337
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0622  (months      )
   Biowin4 (Primary Survey Model) :   3.1470  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1004
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2154
 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):  0.00337 Pa (2.53E-005 mm Hg)
  Log Koa (Koawin est  ): 8.801
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000889 
       Octanol/air (Koa) model:  0.000155 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0311 
       Mackay model           :  0.0664 
       Octanol/air (Koa) model:  0.0123 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.7372 E-12 cm3/molecule-sec
      Half-Life =     0.492 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.905 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0488 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.826E+005
      Log Koc:  5.262 

 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 = 3.181 (BCF = 1518)
       log Kow used: 5.04 (estimated)

 Volatilization from Water:
    Henry LC:  4.24E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      241.9  hours   (10.08 days)
    Half-Life from Model Lake :       2784  hours   (116 days)

 Removal In Wastewater Treatment:
    Total removal:              78.95  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.22  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.214           11.8         1000       
   Water     8.5             1.44e+003    1000       
   Soil      63              2.88e+003    1000       
   Sediment  28.3            1.3e+004     0          
     Persistence Time: 2.24e+003 hr

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