ChemSpider 2D Image | N-[4-({(2E)-2-[1-(4-Chlorophenyl)ethylidene]hydrazino}carbonyl)phenyl]propanamide | C18H18ClN3O2

N-[4-({(2E)-2-[1-(4-Chlorophenyl)ethylidene]hydrazino}carbonyl)phenyl]propanamide

  • Molecular FormulaC18H18ClN3O2
  • Average mass343.807 Da
  • Monoisotopic mass343.108765 Da
  • ChemSpider ID4540267
  • Double-bond stereo - Double-bond stereo


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

Benzoic acid, 4-[(1-oxopropyl)amino]-, 2-[(1E)-1-(4-chlorophenyl)ethylidene]hydrazide [ACD/Index Name]
N-[4-({(2E)-2-[1-(4-Chlorophenyl)ethylidene]hydrazino}carbonyl)phenyl]propanamide [ACD/IUPAC Name]
N-[4-({(2E)-2-[1-(4-Chlorophényl)éthylidène]hydrazino}carbonyl)phényl]propanamide [French] [ACD/IUPAC Name]
N-[4-({(2E)-2-[1-(4-Chlorphenyl)ethyliden]hydrazino}carbonyl)phenyl]propanamid [German] [ACD/IUPAC Name]
316153-67-0 [RN]
benzoic acid, 4-[(1-oxopropyl)amino]-, [(1E)-1-(4-chlorophenyl)ethylidene]hydrazide
benzoic acid, 4-[(1-oxopropyl)amino]-, [1-(4-chlorophenyl)ethylidene]hydrazide
MFCD01813843
N-(4-{N-[(1E)-2-(4-chlorophenyl)-1-azaprop-1-enyl]carbamoyl}phenyl)propanamide
N-(4-{N`-[(1E)-1-(4-CHLOROPHENYL)ETHYLIDENE]HYDRAZINECARBONYL}PHENYL)PROPANAMIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/40435094 [DBID]
ZINC00112862 [DBID]

    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: 1.594
    Molar Refractivity: 95.5±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.57
    ACD/LogD (pH 5.5): 3.39
    ACD/BCF (pH 5.5): 221.41
    ACD/KOC (pH 5.5): 1660.74
    ACD/LogD (pH 7.4): 3.39
    ACD/BCF (pH 7.4): 221.41
    ACD/KOC (pH 7.4): 1660.71
    Polar Surface Area: 71 Å2
    Polarizability: 37.9±0.5 10-24cm3
    Surface Tension: 43.7±7.0 dyne/cm
    Molar Volume: 281.6±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) =  4.18
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  565.06  (Adapted Stein & Brown method)
        Melting Pt (deg C):  242.99  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.6E-012  (Modified Grain method)
        Subcooled liquid VP: 5.96E-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):  1.812
           log Kow used: 4.18 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  3.9188 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Hydrazines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.13E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.491E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.18  (KowWin est)
      Log Kaw used:  -10.335  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.515
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6116
       Biowin2 (Non-Linear Model)     :   0.2319
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1786  (months      )
       Biowin4 (Primary Survey Model) :   3.3918  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0619
       Biowin6 (MITI Non-Linear Model):   0.0049
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.0307
     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):  7.95E-008 Pa (5.96E-010 mm Hg)
      Log Koa (Koawin est  ): 14.515
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  37.8 
           Octanol/air (Koa) model:  80.4 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.999 
           Mackay model           :  1 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  19.8625 E-12 cm3/molecule-sec
          Half-Life =     0.539 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     6.462 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  8807
          Log Koc:  3.945 
    
     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 = 2.520 (BCF = 331.1)
           log Kow used: 4.18 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.13E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 9.607E+008  hours   (4.003E+007 days)
        Half-Life from Model Lake : 1.048E+010  hours   (4.367E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:              38.89  percent
        Total biodegradation:        0.39  percent
        Total sludge adsorption:    38.50  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       0.0117          12.9         1000       
       Water     8.43            1.44e+003    1000       
       Soil      87.7            2.88e+003    1000       
       Sediment  3.91            1.3e+004     0          
         Persistence Time: 2.89e+003 hr
    
    
    
    
                        

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