ChemSpider 2D Image | MFCD01913578 | C14H16N4O

MFCD01913578

  • Molecular FormulaC14H16N4O
  • Average mass256.303 Da
  • Monoisotopic mass256.132416 Da
  • ChemSpider ID4500069

  • 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-methyl-, 2-[(1E)-1-(4-methylphenyl)ethylidene]hydrazide [ACD/Index Name]
1H-pyrazole-5-carboxylic acid, 3-methyl-, 2-[(1E)-1-(4-methylphenyl)ethylidene]hydrazide
5-Methyl-N'-[(1E)-1-(4-methylphenyl)ethyliden]-1H-pyrazol-3-carbohydrazid [German] [ACD/IUPAC Name]
5-Methyl-N'-[(1E)-1-(4-methylphenyl)ethylidene]-1H-pyrazole-3-carbohydrazide [ACD/IUPAC Name]
5-Méthyl-N'-[(1E)-1-(4-méthylphényl)éthylidène]-1H-pyrazole-3-carbohydrazide [French] [ACD/IUPAC Name]
MFCD01913578
(E)-3-methyl-N'-(1-(p-tolyl)ethylidene)-1H-pyrazole-5-carbohydrazide
1285531-12-5 [RN]
133306-23-7 [RN]
3-METHYL-N'-(1-(4-METHYLPHENYL)ETHYLIDENE)-1H-PYRAZOLE-5-CARBOHYDRAZIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0033717.P001 [DBID]
ZINC04981234 [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: 1.611
    Molar Refractivity: 74.5±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.80
    ACD/LogD (pH 5.5): 2.19
    ACD/BCF (pH 5.5): 27.26
    ACD/KOC (pH 5.5): 370.79
    ACD/LogD (pH 7.4): 2.19
    ACD/BCF (pH 7.4): 27.26
    ACD/KOC (pH 7.4): 370.79
    Polar Surface Area: 70 Å2
    Polarizability: 29.5±0.5 10-24cm3
    Surface Tension: 42.4±7.0 dyne/cm
    Molar Volume: 214.5±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) =  3.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-009  (Modified Grain method)
    Subcooled liquid VP: 1.08E-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):  49.18
       log Kow used: 3.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  157.57 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.30E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.008E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.10  (KowWin est)
  Log Kaw used:  -10.664  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.764
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7349
   Biowin2 (Non-Linear Model)     :   0.6279
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4831  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3409  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0740
   Biowin6 (MITI Non-Linear Model):   0.0256
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4642
 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):  1.44E-005 Pa (1.08E-007 mm Hg)
  Log Koa (Koawin est  ): 13.764
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.208 
       Octanol/air (Koa) model:  14.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.883 
       Mackay model           :  0.943 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.6593 E-12 cm3/molecule-sec
      Half-Life =     0.207 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.485 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.913 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1884
      Log Koc:  3.275 

 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 = 1.687 (BCF = 48.61)
       log Kow used: 3.10 (estimated)

 Volatilization from Water:
    Henry LC:  5.3E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.769E+009  hours   (7.369E+007 days)
    Half-Life from Model Lake : 1.929E+010  hours   (8.039E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               6.64  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.50  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       4.82e-005       4.97         1000       
   Water     12.5            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  0.356           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

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