ChemSpider 2D Image | MFCD01533267 | C20H21N5O

MFCD01533267

  • Molecular FormulaC20H21N5O
  • Average mass347.414 Da
  • Monoisotopic mass347.174622 Da
  • ChemSpider ID4499914
  • Double-bond stereo - Double-bond stereo


More details:






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

1H-Pyrazole-5-carboxylic acid, 3-(4-methylphenyl)-, 2-[(1E)-[4-(dimethylamino)phenyl]methylene]hydrazide [ACD/Index Name]
MFCD01533267
N'-{(E)-[4-(Dimethylamino)phenyl]methylen}-3-(4-methylphenyl)-1H-pyrazol-5-carbohydrazid [German] [ACD/IUPAC Name]
N'-{(E)-[4-(Dimethylamino)phenyl]methylene}-3-(4-methylphenyl)-1H-pyrazole-5-carbohydrazide [ACD/IUPAC Name]
N'-{(E)-[4-(Diméthylamino)phényl]méthylène}-3-(4-méthylphényl)-1H-pyrazole-5-carbohydrazide [French] [ACD/IUPAC Name]
1284268-95-6 [RN]
5-P-TOLYL-2H-PYRAZOLE-3-CARBOXYLIC ACID (4-DIMETHYLAMINO-BENZYLIDENE)-HYDRAZIDE
N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
N-{(1E)-2-[4-(dimethylamino)phenyl]-1-azavinyl}[3-(4-methylphenyl)pyrazol-5-yl]carboxamide
N'-{(E)-[4-(dimethylamino)phenyl]methylidene}-3-(4-methylphenyl)-1H-pyrazole-5-carbohydrazide

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.624
    Molar Refractivity: 103.5±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.00
    ACD/LogD (pH 5.5): 3.28
    ACD/BCF (pH 5.5): 181.78
    ACD/KOC (pH 5.5): 1433.54
    ACD/LogD (pH 7.4): 3.29
    ACD/BCF (pH 7.4): 185.49
    ACD/KOC (pH 7.4): 1462.83
    Polar Surface Area: 73 Å2
    Polarizability: 41.0±0.5 10-24cm3
    Surface Tension: 44.8±7.0 dyne/cm
    Molar Volume: 293.2±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) =  3.34
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  589.13  (Adapted Stein & Brown method)
        Melting Pt (deg C):  254.23  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.49E-013  (Modified Grain method)
        Subcooled liquid VP: 1.42E-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):  9.098
           log Kow used: 3.34 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  50.606 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Hydrazines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.41E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.256E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.34  (KowWin est)
      Log Kaw used:  -13.744  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  17.084
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4316
       Biowin2 (Non-Linear Model)     :   0.0274
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1018  (months      )
       Biowin4 (Primary Survey Model) :   2.9900  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.2998
       Biowin6 (MITI Non-Linear Model):   0.0013
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.5955
     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):  1.89E-008 Pa (1.42E-010 mm Hg)
      Log Koa (Koawin est  ): 17.084
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  158 
           Octanol/air (Koa) model:  2.98E+004 
       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 = 210.1056 E-12 cm3/molecule-sec
          Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.611 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    :  1.238E+004
          Log Koc:  4.093 
    
     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 = 1.868 (BCF = 73.87)
           log Kow used: 3.34 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.41E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.475E+012  hours   (1.031E+011 days)
        Half-Life from Model Lake :   2.7E+013  hours   (1.125E+012 days)
    
     Removal In Wastewater Treatment:
        Total removal:               9.87  percent
        Total biodegradation:        0.16  percent
        Total sludge adsorption:     9.72  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       2.33e-005       1.22         1000       
       Water     9.54            1.44e+003    1000       
       Soil      89.9            2.88e+003    1000       
       Sediment  0.549           1.3e+004     0          
         Persistence Time: 2.79e+003 hr
    
    
    
    
                        

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