ChemSpider 2D Image | 1,5-Dimethyl-N-{5-methyl-2-[(E)-(4-methylphenyl)diazenyl]phenyl}-1H-pyrazole-3-carboxamide | C20H21N5O

1,5-Dimethyl-N-{5-methyl-2-[(E)-(4-methylphenyl)diazenyl]phenyl}-1H-pyrazole-3-carboxamide

  • Molecular FormulaC20H21N5O
  • Average mass347.414 Da
  • Monoisotopic mass347.174622 Da
  • ChemSpider ID4373608
  • Double-bond stereo - Double-bond stereo


More details:






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

1,5-Dimethyl-N-{5-methyl-2-[(E)-(4-methylphenyl)diazenyl]phenyl}-1H-pyrazol-3-carboxamid [German] [ACD/IUPAC Name]
1,5-Dimethyl-N-{5-methyl-2-[(E)-(4-methylphenyl)diazenyl]phenyl}-1H-pyrazole-3-carboxamide [ACD/IUPAC Name]
1,5-Diméthyl-N-{5-méthyl-2-[(E)-(4-méthylphényl)diazényl]phényl}-1H-pyrazole-3-carboxamide [French] [ACD/IUPAC Name]
1H-Pyrazole-3-carboxamide, 1,5-dimethyl-N-[5-methyl-2-[(E)-2-(4-methylphenyl)diazenyl]phenyl]- [ACD/Index Name]
(E)-1,5-dimethyl-N-(5-methyl-2-(p-tolyldiazenyl)phenyl)-1H-pyrazole-3-carboxamide
1,5-Dimethyl-1H-pyrazole-3-carboxylic acid (5-methyl-2-p-tolylazo-phenyl)-amide
1,5-DIMETHYL-N-[5-METHYL-2-(4-METHYLPHENYL)DIAZENYLPHENYL]PYRAZOLE-3-CARBOXAMIDE
514816-27-4 [RN]
6303-72-6 [RN]
YDJSYUXHSGWXII-UHFFFAOYSA-N

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

AK-968/41925544 [DBID]
ZINC04652366 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point: 474.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.7±3.0 kJ/mol
    Flash Point: 240.5±28.7 °C
    Index of Refraction: 1.625
    Molar Refractivity: 103.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.27
    ACD/LogD (pH 5.5): 4.20
    ACD/BCF (pH 5.5): 913.14
    ACD/KOC (pH 5.5): 4578.80
    ACD/LogD (pH 7.4): 4.20
    ACD/BCF (pH 7.4): 913.01
    ACD/KOC (pH 7.4): 4578.17
    Polar Surface Area: 72 Å2
    Polarizability: 41.0±0.5 10-24cm3
    Surface Tension: 43.5±7.0 dyne/cm
    Molar Volume: 292.4±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) =  6.12
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  535.18  (Adapted Stein & Brown method)
        Melting Pt (deg C):  229.03  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.25E-011  (Modified Grain method)
        Subcooled liquid VP: 3.49E-009 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):  0.01422
           log Kow used: 6.12 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.20256 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.55E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.233E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  6.12  (KowWin est)
      Log Kaw used:  -11.572  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  17.692
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7145
       Biowin2 (Non-Linear Model)     :   0.0033
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.8523  (months      )
       Biowin4 (Primary Survey Model) :   3.2935  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0501
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.6901
     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):  4.65E-007 Pa (3.49E-009 mm Hg)
      Log Koa (Koawin est  ): 17.692
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  6.45 
           Octanol/air (Koa) model:  1.21E+005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.996 
           Mackay model           :  0.998 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  55.0198 E-12 cm3/molecule-sec
          Half-Life =     0.194 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.333 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1807
          Log Koc:  3.257 
    
     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 = 1.000 (BCF = 10)
           log Kow used: 6.12 (estimated)
    
     Volatilization from Water:
        Henry LC:  6.55E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.666E+010  hours   (6.942E+008 days)
        Half-Life from Model Lake : 1.818E+011  hours   (7.573E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:              92.60  percent
        Total biodegradation:        0.77  percent
        Total sludge adsorption:    91.83  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       6.34e-005       4.67         1000       
       Water     2.13            1.44e+003    1000       
       Soil      48.6            2.88e+003    1000       
       Sediment  49.3            1.3e+004     0          
         Persistence Time: 5.41e+003 hr
    
    
    
    
                        

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