ChemSpider 2D Image | MFCD01910428 | C24H22N6O

MFCD01910428

  • Molecular FormulaC24H22N6O
  • Average mass410.471 Da
  • Monoisotopic mass410.185516 Da
  • ChemSpider ID1268886

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-3',5'-DIMETHYL-1'-PHENYL-N'-((E)-3-PHENYLALLYLIDENE)-1H,1'H-3,4'-BIPYRAZOLE-5-CARBOHYDRAZIDE
[3,4'-Bi-1H-pyrazole]-5-carboxylic acid, 3',5'-dimethyl-1'-phenyl-, 2-[(1E,2E)-3-phenyl-2-propen-1-ylidene]hydrazide [ACD/Index Name]
3',5'-Dimethyl-1'-phenyl-N'-[(1E,2E)-3-phenyl-2-propen-1-yliden]-1H,1'H-3,4'-bipyrazol-5-carbohydrazid [German] [ACD/IUPAC Name]
3',5'-Dimethyl-1'-phenyl-N'-[(1E,2E)-3-phenyl-2-propen-1-ylidene]-1H,1'H-3,4'-bipyrazole-5-carbohydrazide [ACD/IUPAC Name]
3',5'-Diméthyl-1'-phényl-N'-[(1E,2E)-3-phényl-2-propén-1-ylidène]-1H,1'H-3,4'-bipyrazole-5-carbohydrazide [French] [ACD/IUPAC Name]
MFCD01910428
1285532-42-4 [RN]
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-pyrazole-5-carboxamide
3',5'-Dimethyl-1'-phenyl-1H,1'H-[3,4']bipyrazolyl-5-carboxylic acid (3-phenyl-allylidene)-hydrazide
3',5'-dimethyl-1'-phenyl-N'-[(1E,2E)-3-phenylprop-2-en-1-ylidene]-1H,1'H-3,4'-bipyrazole-5-carbohydrazide
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    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: 1.655
    Molar Refractivity: 122.7±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.92
    ACD/LogD (pH 5.5): 4.45
    ACD/BCF (pH 5.5): 1430.50
    ACD/KOC (pH 5.5): 6313.84
    ACD/LogD (pH 7.4): 4.45
    ACD/BCF (pH 7.4): 1429.31
    ACD/KOC (pH 7.4): 6308.60
    Polar Surface Area: 88 Å2
    Polarizability: 48.6±0.5 10-24cm3
    Surface Tension: 49.1±7.0 dyne/cm
    Molar Volume: 334.5±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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  680.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  296.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.22E-016  (Modified Grain method)
    Subcooled liquid VP: 5.59E-013 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):  0.5584
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.86125 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.56E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.049E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -17.643  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.943
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9176
   Biowin2 (Non-Linear Model)     :   0.8735
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1864  (months      )
   Biowin4 (Primary Survey Model) :   3.1282  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3740
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8337
 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):  7.45E-011 Pa (5.59E-013 mm Hg)
  Log Koa (Koawin est  ): 21.943
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.03E+004 
       Octanol/air (Koa) model:  2.15E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.6936 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 139.2935 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.975 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.921 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.458E+005
      Log Koc:  5.539 

 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 = 2.613 (BCF = 409.9)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  5.56E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.133E+016  hours   (8.889E+014 days)
    Half-Life from Model Lake : 2.327E+017  hours   (9.698E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              45.27  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.83  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       8.9e-007        1.31         1000       
   Water     8.06            1.44e+003    1000       
   Soil      87              2.88e+003    1000       
   Sediment  4.98            1.3e+004     0          
     Persistence Time: 3.01e+003 hr

    Click to predict properties on the Chemicalize site


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