ChemSpider 2D Image | N-Hydroxy-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethanimidamide | C7H9F3N4O

N-Hydroxy-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethanimidamide

  • Molecular FormulaC7H9F3N4O
  • Average mass222.168 Da
  • Monoisotopic mass222.072845 Da
  • ChemSpider ID12554156

More details:

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

(Z)-N'-hydroxy-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethanimidamide
(Z)-N'-hydroxy-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanimidamide
1006354-87-5 [RN]
1H-Pyrazole-1-ethanimidamide, N-hydroxy-5-methyl-3-(trifluoromethyl)- [ACD/Index Name]
N-Hydroxy-2-[5-methyl-3-(trifluormethyl)-1H-pyrazol-1-yl]ethanimidamid [German] [ACD/IUPAC Name]
N-Hydroxy-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethanimidamide [ACD/IUPAC Name]
N-Hydroxy-2-[5-méthyl-3-(trifluorométhyl)-1H-pyrazol-1-yl]éthanimidamide [French] [ACD/IUPAC Name]
(Z)-N`-HYDROXY-2-[5-METHYL-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL]ETHANIMIDAMIDE
(Z)-N`-HYDROXY-2-[5-METHYL-3-(TRIFLUOROMETHYL)PYRAZOL-1-YL]ETHANIMIDAMIDE
1-(hydroxyimino)-2-[5-methyl-3-(trifluoromethyl)pyrazolyl]ethylamine
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 340.5±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.6±3.0 kJ/mol
    Flash Point: 159.7±30.7 °C
    Index of Refraction: 1.537
    Molar Refractivity: 45.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.92
    ACD/LogD (pH 5.5): 0.49
    ACD/BCF (pH 5.5): 1.39
    ACD/KOC (pH 5.5): 43.96
    ACD/LogD (pH 7.4): 0.50
    ACD/BCF (pH 7.4): 1.41
    ACD/KOC (pH 7.4): 44.47
    Polar Surface Area: 76 Å2
    Polarizability: 17.9±0.5 10-24cm3
    Surface Tension: 40.6±7.0 dyne/cm
    Molar Volume: 144.3±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) =  0.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  314.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.45E-006  (Modified Grain method)
    Subcooled liquid VP: 5.27E-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):  1.197e+004
       log Kow used: 0.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12834 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.20E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.308E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.52  (KowWin est)
  Log Kaw used:  -9.596  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.116
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1760
   Biowin2 (Non-Linear Model)     :   0.0053
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1204  (months      )
   Biowin4 (Primary Survey Model) :   3.1843  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2024
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3949
 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):  0.00703 Pa (5.27E-005 mm Hg)
  Log Koa (Koawin est  ): 10.116
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000427 
       Octanol/air (Koa) model:  0.00321 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0152 
       Mackay model           :  0.033 
       Octanol/air (Koa) model:  0.204 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.5069 E-12 cm3/molecule-sec
      Half-Life =     0.690 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.277 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0241 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1486
      Log Koc:  3.172 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.52 (estimated)

 Volatilization from Water:
    Henry LC:  6.2E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.408E+008  hours   (5.865E+006 days)
    Half-Life from Model Lake : 1.536E+009  hours   (6.398E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       7.1e-005        16.6         1000       
   Water     47.2            1.44e+003    1000       
   Soil      52.7            2.88e+003    1000       
   Sediment  0.0948          1.3e+004     0          
     Persistence Time: 1.21e+003 hr

    Click to predict properties on the Chemicalize site


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