ChemSpider 2D Image | N'-[(Z)-(5-Chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylene]-3,4,5-trimethoxy-2-nitrobenzohydrazide | C21H20ClN5O6

N'-[(Z)-(5-Chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylene]-3,4,5-trimethoxy-2-nitrobenzohydrazide

  • Molecular FormulaC21H20ClN5O6
  • Average mass473.866 Da
  • Monoisotopic mass473.110199 Da
  • ChemSpider ID12519801

  • Double-bond stereo - Double-bond stereo

More details:

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

Benzoic acid, 3,4,5-trimethoxy-2-nitro-, 2-[(1Z)-(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylene]hydrazide [ACD/Index Name]
N'-[(Z)-(5-Chlor-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylen]-3,4,5-trimethoxy-2-nitrobenzohydrazid [German] [ACD/IUPAC Name]
N'-[(Z)-(5-Chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylene]-3,4,5-trimethoxy-2-nitrobenzohydrazide [ACD/IUPAC Name]
N'-[(Z)-(5-Chloro-3-méthyl-1-phényl-1H-pyrazol-4-yl)méthylène]-3,4,5-triméthoxy-2-nitrobenzohydrazide [French] [ACD/IUPAC Name]
3,4,5-Trimethoxy-2-nitro-benzoic acid (5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-ylmethylene)-hydrazide
957026-39-0 [RN]
N'-[(Z)-(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylidene]-3,4,5-trimethoxy-2-nitrobenzohydrazide
N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3,4,5-trimethoxy-2-nitrobenzamide

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.625
    Molar Refractivity: 119.3±0.5 cm3
    #H bond acceptors: 11
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 4.05
    ACD/LogD (pH 5.5): 3.22
    ACD/BCF (pH 5.5): 165.42
    ACD/KOC (pH 5.5): 1347.95
    ACD/LogD (pH 7.4): 3.22
    ACD/BCF (pH 7.4): 164.93
    ACD/KOC (pH 7.4): 1343.98
    Polar Surface Area: 133 Å2
    Polarizability: 47.3±0.5 10-24cm3
    Surface Tension: 50.8±7.0 dyne/cm
    Molar Volume: 337.6±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) =  2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  651.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.63E-015  (Modified Grain method)
    Subcooled liquid VP: 3.34E-012 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):  3.851
       log Kow used: 2.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10026 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.95E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.497E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (KowWin est)
  Log Kaw used:  -19.488  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.888
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6130
   Biowin2 (Non-Linear Model)     :   0.7061
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5486  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0580  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2111
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1780
 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):  4.45E-010 Pa (3.34E-012 mm Hg)
  Log Koa (Koawin est  ): 21.888
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.74E+003 
       Octanol/air (Koa) model:  1.9E+009 
   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 =  59.3674 E-12 cm3/molecule-sec
      Half-Life =     0.180 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.162 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    :  9.092E+004
      Log Koc:  4.959 

 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 = 1.145 (BCF = 13.96)
       log Kow used: 2.40 (estimated)

 Volatilization from Water:
    Henry LC:  7.95E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.603E+018  hours   (6.68E+016 days)
    Half-Life from Model Lake : 1.749E+019  hours   (7.287E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.84  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.74  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       1.36e-009       4.32         1000       
   Water     14              4.32e+003    1000       
   Soil      85.9            8.64e+003    1000       
   Sediment  0.105           3.89e+004    0          
     Persistence Time: 4.32e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement