Found 252 results

Search term: MF = 'C_{25}H_{19}Cl_{2}N_{3}O'
ChemSpider 2D Image | N'-[(E)-(3,4-Dichlorophenyl)methylene]-4-(2-methyl-5-phenyl-1H-pyrrol-1-yl)benzohydrazide | C25H19Cl2N3O

N'-[(E)-(3,4-Dichlorophenyl)methylene]-4-(2-methyl-5-phenyl-1H-pyrrol-1-yl)benzohydrazide

  • Molecular FormulaC25H19Cl2N3O
  • Average mass448.344 Da
  • Monoisotopic mass447.090515 Da
  • ChemSpider ID7902840

  • Double-bond stereo - Double-bond stereo

More details:

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

Benzoic acid, 4-(2-methyl-5-phenyl-1H-pyrrol-1-yl)-, 2-[(1E)-(3,4-dichlorophenyl)methylene]hydrazide [ACD/Index Name]
N'-[(E)-(3,4-Dichlorophenyl)methylene]-4-(2-methyl-5-phenyl-1H-pyrrol-1-yl)benzohydrazide [ACD/IUPAC Name]
N'-[(E)-(3,4-Dichlorophényl)méthylène]-4-(2-méthyl-5-phényl-1H-pyrrol-1-yl)benzohydrazide [French] [ACD/IUPAC Name]
N'-[(E)-(3,4-Dichlorphenyl)methylen]-4-(2-methyl-5-phenyl-1H-pyrrol-1-yl)benzohydrazid [German] [ACD/IUPAC Name]
4-(2-Methyl-5-phenyl-pyrrol-1-yl)-benzoic acid (3,4-dichloro-benzylidene)-hydrazide
662153-11-9 [RN]
N'-[(E)-(3,4-dichlorophenyl)methylidene]-4-(2-methyl-5-phenyl-1H-pyrrol-1-yl)benzohydrazide
N-[(E)-(3,4-dichlorophenyl)methylideneamino]-4-(2-methyl-5-phenylpyrrol-1-yl)benzamide

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.635
    Molar Refractivity: 127.5±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 7.15
    ACD/LogD (pH 5.5): 6.34
    ACD/BCF (pH 5.5): 38693.87
    ACD/KOC (pH 5.5): 66898.60
    ACD/LogD (pH 7.4): 6.34
    ACD/BCF (pH 7.4): 38684.02
    ACD/KOC (pH 7.4): 66881.56
    Polar Surface Area: 46 Å2
    Polarizability: 50.5±0.5 10-24cm3
    Surface Tension: 46.6±7.0 dyne/cm
    Molar Volume: 355.9±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) =  7.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  636.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-014  (Modified Grain method)
    Subcooled liquid VP: 8.38E-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):  0.00151
       log Kow used: 7.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00083423 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.587E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.03  (KowWin est)
  Log Kaw used:  -14.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.285
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3520
   Biowin2 (Non-Linear Model)     :   0.0066
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7423  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8066  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4626
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4250
 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):  1.12E-009 Pa (8.38E-012 mm Hg)
  Log Koa (Koawin est  ): 21.285
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.68E+003 
       Octanol/air (Koa) model:  4.73E+008 
   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 = 207.5760 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.618 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  2.584E+007
      Log Koc:  7.412 

 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 = 4.767 (BCF = 5.85e+004)
       log Kow used: 7.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.116E+012  hours   (3.798E+011 days)
    Half-Life from Model Lake : 9.944E+013  hours   (4.143E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              93.86  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.08  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       2.59e-005       1.24         1000       
   Water     0.655           4.32e+003    1000       
   Soil      53.4            8.64e+003    1000       
   Sediment  45.9            3.89e+004    0          
     Persistence Time: 1.47e+004 hr

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