ChemSpider 2D Image | N,N'-Bis(3,4-dimethylphenyl)-1-methyl-1H-pyrazole-3,5-dicarboxamide | C22H24N4O2

N,N'-Bis(3,4-dimethylphenyl)-1-methyl-1H-pyrazole-3,5-dicarboxamide

  • Molecular FormulaC22H24N4O2
  • Average mass376.452 Da
  • Monoisotopic mass376.189911 Da
  • ChemSpider ID899653

More details:

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

1H-Pyrazole-3,5-dicarboxamide, N3,N5-bis(3,4-dimethylphenyl)-1-methyl- [ACD/Index Name]
N,N'-Bis(3,4-dimethylphenyl)-1-methyl-1H-pyrazol-3,5-dicarboxamid [German] [ACD/IUPAC Name]
N,N'-Bis(3,4-dimethylphenyl)-1-methyl-1H-pyrazole-3,5-dicarboxamide [ACD/IUPAC Name]
N,N'-Bis(3,4-diméthylphényl)-1-méthyl-1H-pyrazole-3,5-dicarboxamide [French] [ACD/IUPAC Name]
1-Methyl-1H-pyrazole-3,5-dicarboxylic acid bis-[(3,4-dimethyl-phenyl)-amide]
353245-68-8 [RN]
3-N,5-N-bis(3,4-dimethylphenyl)-1-methylpyrazole-3,5-dicarboxamide
AC1LKS7C
AGN-PC-0JZTQC
CCG-7643
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/09440025 [DBID]
BAS 00396322 [DBID]
BIM-0019546.P001 [DBID]
CBMicro_019533 [DBID]
ZINC00725607 [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: 462.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.4±3.0 kJ/mol
    Flash Point: 233.7±28.7 °C
    Index of Refraction: 1.614
    Molar Refractivity: 110.2±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.69
    ACD/LogD (pH 5.5): 3.71
    ACD/BCF (pH 5.5): 388.14
    ACD/KOC (pH 5.5): 2481.94
    ACD/LogD (pH 7.4): 3.71
    ACD/BCF (pH 7.4): 388.09
    ACD/KOC (pH 7.4): 2481.65
    Polar Surface Area: 76 Å2
    Polarizability: 43.7±0.5 10-24cm3
    Surface Tension: 42.3±7.0 dyne/cm
    Molar Volume: 316.2±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) =  5.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  624.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.31E-014  (Modified Grain method)
    Subcooled liquid VP: 1.67E-011 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):  0.08689
       log Kow used: 5.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.058285 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.52E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.887E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.49  (KowWin est)
  Log Kaw used:  -12.410  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.900
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2073
   Biowin2 (Non-Linear Model)     :   0.9953
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9594  (months      )
   Biowin4 (Primary Survey Model) :   3.4413  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0692
   Biowin6 (MITI Non-Linear Model):   0.0112
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5343
 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):  2.23E-009 Pa (1.67E-011 mm Hg)
  Log Koa (Koawin est  ): 17.900
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.35E+003 
       Octanol/air (Koa) model:  1.95E+005 
   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 =  86.5471 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.483 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  3322
      Log Koc:  3.521 

 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 = 3.531 (BCF = 3393)
       log Kow used: 5.49 (estimated)

 Volatilization from Water:
    Henry LC:  9.52E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.193E+011  hours   (4.972E+009 days)
    Half-Life from Model Lake : 1.302E+012  hours   (5.424E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              88.15  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.41  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       0.00284         2.97         1000       
   Water     4.18            1.44e+003    1000       
   Soil      60.7            2.88e+003    1000       
   Sediment  35.1            1.3e+004     0          
     Persistence Time: 4.15e+003 hr

    Click to predict properties on the Chemicalize site


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