ChemSpider 2D Image | 1-Methyl-N'-(4-methylbenzoyl)-3-(trifluoromethyl)-1H-pyrazole-4-carbohydrazide | C14H13F3N4O2

1-Methyl-N'-(4-methylbenzoyl)-3-(trifluoromethyl)-1H-pyrazole-4-carbohydrazide

  • Molecular FormulaC14H13F3N4O2
  • Average mass326.274 Da
  • Monoisotopic mass326.099060 Da
  • ChemSpider ID1228747

More details:

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

1H-Pyrazole-4-carboxylic acid, 1-methyl-3-(trifluoromethyl)-, 2-(4-methylbenzoyl)hydrazide [ACD/Index Name]
1-Methyl-N'-(4-methylbenzoyl)-3-(trifluormethyl)-1H-pyrazol-4-carbohydrazid [German] [ACD/IUPAC Name]
1-Methyl-N'-(4-methylbenzoyl)-3-(trifluoromethyl)-1H-pyrazole-4-carbohydrazide [ACD/IUPAC Name]
1-Méthyl-N'-(4-méthylbenzoyl)-3-(trifluorométhyl)-1H-pyrazole-4-carbohydrazide [French] [ACD/IUPAC Name]
477762-32-6 [RN]
4-methyl-N'-[1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbonyl]benzohydrazide
MFCD02102781 [MDL number]

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

ZINC01402691 [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: 551.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.2±3.0 kJ/mol
Flash Point: 287.6±30.1 °C
Index of Refraction: 1.572
Molar Refractivity: 76.6±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.41
ACD/LogD (pH 5.5): 1.59
ACD/BCF (pH 5.5): 9.45
ACD/KOC (pH 5.5): 173.72
ACD/LogD (pH 7.4): 1.58
ACD/BCF (pH 7.4): 9.38
ACD/KOC (pH 7.4): 172.40
Polar Surface Area: 76 Å2
Polarizability: 30.4±0.5 10-24cm3
Surface Tension: 41.4±7.0 dyne/cm
Molar Volume: 232.8±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) =  2.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-010  (Modified Grain method)
    Subcooled liquid VP: 1.62E-008 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):  86.18
       log Kow used: 2.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3094.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.273E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.34  (KowWin est)
  Log Kaw used:  -10.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.608
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1265
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8903  (months      )
   Biowin4 (Primary Survey Model) :   3.0341  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4964
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0924
 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):  2.16E-006 Pa (1.62E-008 mm Hg)
  Log Koa (Koawin est  ): 12.608
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.39 
       Octanol/air (Koa) model:  0.995 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.9623 E-12 cm3/molecule-sec
      Half-Life =     1.343 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.120 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  865.9
      Log Koc:  2.937 

 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 = 1.102 (BCF = 12.65)
       log Kow used: 2.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.012E+008  hours   (3.338E+007 days)
    Half-Life from Model Lake :  8.74E+009  hours   (3.642E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.71  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.62  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       0.000639        32.2         1000       
   Water     16.8            1.44e+003    1000       
   Soil      83              2.88e+003    1000       
   Sediment  0.109           1.3e+004     0          
     Persistence Time: 2.22e+003 hr

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