ChemSpider 2D Image | 3-Methyl-5-(trifluoromethyl)pyrazole | C5H5F3N2

3-Methyl-5-(trifluoromethyl)pyrazole

  • Molecular FormulaC5H5F3N2
  • Average mass150.102 Da
  • Monoisotopic mass150.040482 Da
  • ChemSpider ID122666

More details:

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

10010-93-2 [RN]
1H-Pyrazole, 3-methyl-5-(trifluoromethyl)- [ACD/Index Name]
3-Methyl-5-(trifluormethyl)-1H-pyrazol [German] [ACD/IUPAC Name]
3-Methyl-5-(trifluoromethyl)-1H-pyrazole [ACD/IUPAC Name]
3-Méthyl-5-(trifluorométhyl)-1H-pyrazole [French] [ACD/IUPAC Name]
3-Methyl-5-(trifluoromethyl)pyrazole
5-methyl-3-(trifluoromethyl)pyrazole
942060-04-0 [RN]
1003-21-0 [RN]
1245286-55-8 [RN]
More...

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

MFCD00156058 [DBID]
424153_ALDRICH [DBID]
CCRIS 4693 [DBID]
MFCD01632218 [DBID]
ZERO/006128 [DBID]
ZINC00135691 [DBID]
ZINC04693290 [DBID]
PubChem Substance ID 24884288 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 187.3±35.0 °C at 760 mmHg
Vapour Pressure: 0.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.6±3.0 kJ/mol
Flash Point: 67.1±25.9 °C
Index of Refraction: 1.429
Molar Refractivity: 28.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.75
ACD/LogD (pH 5.5): 1.56
ACD/BCF (pH 5.5): 9.07
ACD/KOC (pH 5.5): 168.65
ACD/LogD (pH 7.4): 1.56
ACD/BCF (pH 7.4): 9.07
ACD/KOC (pH 7.4): 168.62
Polar Surface Area: 29 Å2
Polarizability: 11.3±0.5 10-24cm3
Surface Tension: 28.5±3.0 dyne/cm
Molar Volume: 110.8±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) =  1.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  202.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.325  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3466
       log Kow used: 1.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1644.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.54E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.852E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.57  (KowWin est)
  Log Kaw used:  -2.839  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.409
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2103
   Biowin2 (Non-Linear Model)     :   0.0146
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2797  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2882  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3674
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3689
 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):  39.7 Pa (0.298 mm Hg)
  Log Koa (Koawin est  ): 4.409
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.55E-008 
       Octanol/air (Koa) model:  6.3E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.73E-006 
       Mackay model           :  6.04E-006 
       Octanol/air (Koa) model:  5.04E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.3581 E-12 cm3/molecule-sec
      Half-Life =     0.745 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.939 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.38E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  112.4
      Log Koc:  2.051 

 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 = 0.508 (BCF = 3.221)
       log Kow used: 1.57 (estimated)

 Volatilization from Water:
    Henry LC:  3.54E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      21.51  hours
    Half-Life from Model Lake :      337.4  hours   (14.06 days)

 Removal In Wastewater Treatment:
    Total removal:               3.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  percent
    Total to Air:                1.89  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.83            17.9         1000       
   Water     40              900          1000       
   Soil      58              1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 547 hr

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