ChemSpider 2D Image | 1-Methyl-3-trifluoromethyl-1H-pyrazol-5-ol | C5H5F3N2O

1-Methyl-3-trifluoromethyl-1H-pyrazol-5-ol

  • Molecular FormulaC5H5F3N2O
  • Average mass166.101 Da
  • Monoisotopic mass166.035400 Da
  • ChemSpider ID10219880

More details:

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

122431-37-2 [RN]
1H-Pyrazol-5-ol, 1-methyl-3-(trifluoromethyl)- [ACD/Index Name]
1-Methyl-3-(trifluormethyl)-1H-pyrazol-5-ol [German] [ACD/IUPAC Name]
1-Methyl-3-(trifluoromethyl)-1H-pyrazol-5-ol [ACD/IUPAC Name]
1-Méthyl-3-(trifluorométhyl)-1H-pyrazol-5-ol [French] [ACD/IUPAC Name]
1-Methyl-3-trifluoromethyl-1H-pyrazol-5-ol
2-Methyl-5-trifluoromethyl-2H-pyrazol-3-ol
5-Hydroxy-1-methyl-3-(trifluoromethyl)pyrazole
(1-Benzyl-pyrrolidin-3-yl)-methanol
1H-pyrazol-5-ol, 1-methyl-3-(trifluoromethyl)
More...

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

3542117 [DBID]
MFCD00139833 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 224.4±35.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.0±3.0 kJ/mol
Flash Point: 89.5±25.9 °C
Index of Refraction: 1.471
Molar Refractivity: 30.9±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.97
ACD/LogD (pH 5.5): 1.42
ACD/BCF (pH 5.5): 7.11
ACD/KOC (pH 5.5): 141.45
ACD/LogD (pH 7.4): 1.28
ACD/BCF (pH 7.4): 5.12
ACD/KOC (pH 7.4): 101.88
Polar Surface Area: 38 Å2
Polarizability: 12.2±0.5 10-24cm3
Surface Tension: 30.8±7.0 dyne/cm
Molar Volume: 110.4±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) =  1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  190.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  34.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.241  (Modified Grain method)
    Subcooled liquid VP: 0.291 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):  1725
       log Kow used: 1.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  82738 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.12E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.053E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.84  (KowWin est)
  Log Kaw used:  -5.536  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.376
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2639
   Biowin2 (Non-Linear Model)     :   0.0161
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3755  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3734  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3430
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7418
 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):  38.8 Pa (0.291 mm Hg)
  Log Koa (Koawin est  ): 7.376
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.73E-008 
       Octanol/air (Koa) model:  5.83E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.79E-006 
       Mackay model           :  6.19E-006 
       Octanol/air (Koa) model:  0.000467 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.3916 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.374 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 4.49E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  185.8
      Log Koc:  2.269 

 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 = 0.716 (BCF = 5.198)
       log Kow used: 1.84 (estimated)

 Volatilization from Water:
    Henry LC:  7.12E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.06E+004  hours   (441.6 days)
    Half-Life from Model Lake : 1.157E+005  hours   (4822 days)

 Removal In Wastewater Treatment:
    Total removal:               2.13  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       0.142           2.75         1000       
   Water     32.7            900          1000       
   Soil      67              1.8e+003     1000       
   Sediment  0.107           8.1e+003     0          
     Persistence Time: 827 hr

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