ChemSpider 2D Image | 4-({(Z)-[1-(3,4-Dimethylphenyl)-3-methyl-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene]methyl}amino)-N,N-diethylbenzamide | C24H28N4O2

4-({(Z)-[1-(3,4-Dimethylphenyl)-3-methyl-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene]methyl}amino)-N,N-diethylbenzamide

  • Molecular FormulaC24H28N4O2
  • Average mass404.505 Da
  • Monoisotopic mass404.221222 Da
  • ChemSpider ID5572055

  • Double-bond stereo - Double-bond stereo

More details:

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

4-({(Z)-[1-(3,4-Dimethylphenyl)-3-methyl-5-oxo-1,5-dihydro-4H-pyrazol-4-yliden]methyl}amino)-N,N-diethylbenzamid [German] [ACD/IUPAC Name]
4-({(Z)-[1-(3,4-Dimethylphenyl)-3-methyl-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene]methyl}amino)-N,N-diethylbenzamide [ACD/IUPAC Name]
4-({(Z)-[1-(3,4-Diméthylphényl)-3-méthyl-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidène]méthyl}amino)-N,N-diéthylbenzamide [French] [ACD/IUPAC Name]
Benzamide, 4-[[(Z)-[1-(3,4-dimethylphenyl)-1,5-dihydro-3-methyl-5-oxo-4H-pyrazol-4-ylidene]methyl]amino]-N,N-diethyl- [ACD/Index Name]
352683-93-3 [RN]
4-[[(Z)-[1-(3,4-dimethylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]amino]-N,N-diethylbenzamide
4-{[1-(3,4-Dimethyl-phenyl)-3-methyl-5-oxo-1,5-dihydro-pyrazol-4-ylidenemethyl]-amino}-N,N-diethyl-benzamide
AC1OHKPH
AKOS005678308
BXIJWQDAIHJJTO-JCMHNJIXSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/12116497 [DBID]
ZINC04459593 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 578.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.5±3.0 kJ/mol
    Flash Point: 303.5±32.9 °C
    Index of Refraction: 1.594
    Molar Refractivity: 120.3±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.85
    ACD/LogD (pH 5.5): 1.76
    ACD/BCF (pH 5.5): 4.92
    ACD/KOC (pH 5.5): 35.07
    ACD/LogD (pH 7.4): 3.11
    ACD/BCF (pH 7.4): 110.06
    ACD/KOC (pH 7.4): 784.78
    Polar Surface Area: 65 Å2
    Polarizability: 47.7±0.5 10-24cm3
    Surface Tension: 41.3±7.0 dyne/cm
    Molar Volume: 354.4±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) =  4.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  587.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.09E-013  (Modified Grain method)
    Subcooled liquid VP: 1.57E-010 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):  0.4143
       log Kow used: 4.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10595 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.49E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.539E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.50  (KowWin est)
  Log Kaw used:  -11.736  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.236
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6407
   Biowin2 (Non-Linear Model)     :   0.3107
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9664  (months      )
   Biowin4 (Primary Survey Model) :   3.2241  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2757
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6814
 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):  2.09E-008 Pa (1.57E-010 mm Hg)
  Log Koa (Koawin est  ): 16.236
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  143 
       Octanol/air (Koa) model:  4.23E+003 
   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 = 120.3039 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.067 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  1.238E+005
      Log Koc:  5.093 

 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 = 2.763 (BCF = 579.4)
       log Kow used: 4.50 (estimated)

 Volatilization from Water:
    Henry LC:  4.49E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.623E+010  hours   (1.093E+009 days)
    Half-Life from Model Lake : 2.861E+011  hours   (1.192E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              56.03  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    55.51  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       0.00185         2.11         1000       
   Water     7.82            1.44e+003    1000       
   Soil      84.5            2.88e+003    1000       
   Sediment  7.72            1.3e+004     0          
     Persistence Time: 3.02e+003 hr

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