ChemSpider 2D Image | MFCD00610401 | C15H17FN4O

MFCD00610401

  • Molecular FormulaC15H17FN4O
  • Average mass288.320 Da
  • Monoisotopic mass288.138641 Da
  • ChemSpider ID4500066

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-Pyrazole-3-carboxylic acid, 5-(1,1-dimethylethyl)-, 2-[(1E)-(4-fluorophenyl)methylene]hydrazide [ACD/Index Name]
1H-Pyrazole-5-carboxylic acid, 3-(1,1-dimethylethyl)-, 2-[(1E)-(4-fluorophenyl)methylene]hydrazide
3-tert-Butyl-N'-[(E)-(4-fluorophenyl)methylene]-1H-pyrazole-5-carbohydrazide
3-tert-butyl-N'-[(E)-(4-fluorophenyl)methylidene]-1H-pyrazole-5-carbohydrazide
MFCD00610401
N'-[(E)-(4-Fluorophenyl)methylene]-5-(2-methyl-2-propanyl)-1H-pyrazole-3-carbohydrazide [ACD/IUPAC Name]
N'-[(E)-(4-Fluorophényl)méthylène]-5-(2-méthyl-2-propanyl)-1H-pyrazole-3-carbohydrazide [French] [ACD/IUPAC Name]
N'-[(E)-(4-Fluorphenyl)methylen]-5-(2-methyl-2-propanyl)-1H-pyrazol-3-carbohydrazid [German] [ACD/IUPAC Name]
1310359-38-6 [RN]
3-tert-butyl-N'-(4-fluorobenzylidene)-1H-pyrazole-5-carbohydrazide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/09297064 [DBID]
BAS 00334872 [DBID]
BIM-0033763.P001 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.580
    Molar Refractivity: 79.5±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.36
    ACD/LogD (pH 5.5): 2.88
    ACD/BCF (pH 5.5): 90.48
    ACD/KOC (pH 5.5): 875.21
    ACD/LogD (pH 7.4): 2.88
    ACD/BCF (pH 7.4): 90.48
    ACD/KOC (pH 7.4): 875.18
    Polar Surface Area: 70 Å2
    Polarizability: 31.5±0.5 10-24cm3
    Surface Tension: 40.1±7.0 dyne/cm
    Molar Volume: 238.9±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) =  2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-009  (Modified Grain method)
    Subcooled liquid VP: 1.04E-007 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):  42.84
       log Kow used: 2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  217.38 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.87E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.258E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -10.394  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.354
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3836
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9429  (months      )
   Biowin4 (Primary Survey Model) :   3.2918  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0281
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1809
 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):  1.39E-005 Pa (1.04E-007 mm Hg)
  Log Koa (Koawin est  ): 13.354
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.216 
       Octanol/air (Koa) model:  5.55 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.887 
       Mackay model           :  0.945 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.3115 E-12 cm3/molecule-sec
      Half-Life =     0.241 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.897 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.916 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5020
      Log Koc:  3.701 

 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 = 1.577 (BCF = 37.73)
       log Kow used: 2.96 (estimated)

 Volatilization from Water:
    Henry LC:  9.87E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.007E+009  hours   (4.197E+007 days)
    Half-Life from Model Lake : 1.099E+010  hours   (4.578E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               5.36  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.24  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       6.22e-005       5.79         1000       
   Water     10.9            1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  0.249           1.3e+004     0          
     Persistence Time: 2.66e+003 hr

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