ChemSpider 2D Image | (4E)-4-[(2,3-Dimethylphenyl)hydrazono]-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-imine | C18H19N5

(4E)-4-[(2,3-Dimethylphenyl)hydrazono]-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-imine

  • Molecular FormulaC18H19N5
  • Average mass305.377 Da
  • Monoisotopic mass305.164032 Da
  • ChemSpider ID12057656

  • Double-bond stereo - Double-bond stereo

More details:

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

(4E)-4-[(2,3-Dimethylphenyl)hydrazono]-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-imin [German] [ACD/IUPAC Name]
(4E)-4-[(2,3-Dimethylphenyl)hydrazono]-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-imine [ACD/IUPAC Name]
(4E)-4-[(2,3-Diméthylphényl)hydrazono]-5-méthyl-2-phényl-2,4-dihydro-3H-pyrazol-3-imine [French] [ACD/IUPAC Name]
4H-Pyrazol-4-one, 1,5-dihydro-5-imino-3-methyl-1-phenyl-, 2-(2,3-dimethylphenyl)hydrazone, (4E)- [ACD/Index Name]
(2,3-dimethylphenyl)[(5-imino-3-methyl-1-phenyl(1,2-diazolin-4-ylidene))azamethyl]amine
(E)-4-(2-(2,3-dimethylphenyl)hydrazono)-3-methyl-1-phenyl-1H-pyrazol-5(4H)-imine
(e)-4-(2-(2,3-dimethylphenyl)hydrazono)-5-methyl-2-phenyl-2,4-dihydro-3h-pyrazol-3-imine
1164558-40-0 [RN]
MFCD01912018
N-[(E)-(5-IMINO-3-METHYL-1-PHENYLPYRAZOL-4-YLIDENE)AMINO]-2,3-DIMETHYLANILINE

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 416.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.0±3.0 kJ/mol
    Flash Point: 205.6±31.5 °C
    Index of Refraction: 1.641
    Molar Refractivity: 92.3±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.52
    ACD/LogD (pH 5.5): 3.19
    ACD/BCF (pH 5.5): 155.29
    ACD/KOC (pH 5.5): 1263.74
    ACD/LogD (pH 7.4): 3.17
    ACD/BCF (pH 7.4): 146.09
    ACD/KOC (pH 7.4): 1188.91
    Polar Surface Area: 64 Å2
    Polarizability: 36.6±0.5 10-24cm3
    Surface Tension: 45.0±7.0 dyne/cm
    Molar Volume: 255.9±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) =  3.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.43E-009  (Modified Grain method)
    Subcooled liquid VP: 4.06E-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):  9.092
       log Kow used: 3.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.033306 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.05E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.284E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.63  (KowWin est)
  Log Kaw used:  -8.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.707
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8396
   Biowin2 (Non-Linear Model)     :   0.8356
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3966  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2750  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0473
   Biowin6 (MITI Non-Linear Model):   0.0091
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5323
 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):  5.41E-005 Pa (4.06E-007 mm Hg)
  Log Koa (Koawin est  ): 11.707
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0554 
       Octanol/air (Koa) model:  0.125 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.667 
       Mackay model           :  0.816 
       Octanol/air (Koa) model:  0.909 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 149.3707 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.859 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.741 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.085E+005
      Log Koc:  5.611 

 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 = 2.094 (BCF = 124.2)
       log Kow used: 3.63 (estimated)

 Volatilization from Water:
    Henry LC:  2.05E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.991E+006  hours   (2.08E+005 days)
    Half-Life from Model Lake : 5.445E+007  hours   (2.269E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              16.34  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.13  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       0.00527         1.72         1000       
   Water     11.9            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  1.17            8.1e+003     0          
     Persistence Time: 1.76e+003 hr

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