ChemSpider 2D Image | N'-[(1Z)-1-(4-Chlorophenyl)ethylidene]-2-[(4-ethoxyphenyl)amino]acetohydrazide | C18H20ClN3O2

N'-[(1Z)-1-(4-Chlorophenyl)ethylidene]-2-[(4-ethoxyphenyl)amino]acetohydrazide

  • Molecular FormulaC18H20ClN3O2
  • Average mass345.823 Da
  • Monoisotopic mass345.124420 Da
  • ChemSpider ID4771616

  • Double-bond stereo - Double-bond stereo

More details:

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

N'-[(1Z)-1-(4-Chlorophenyl)ethylidene]-2-[(4-ethoxyphenyl)amino]acetohydrazide [ACD/IUPAC Name]
N'-[(1Z)-1-(4-Chlorophényl)éthylidène]-2-[(4-éthoxyphényl)amino]acétohydrazide [French] [ACD/IUPAC Name]
N'-[(1Z)-1-(4-Chlorphenyl)ethyliden]-2-[(4-ethoxyphenyl)amino]acetohydrazid [German] [ACD/IUPAC Name]

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

ZINC04676282 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.575
Molar Refractivity: 96.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.42
ACD/LogD (pH 5.5): 3.32
ACD/BCF (pH 5.5): 196.24
ACD/KOC (pH 5.5): 1518.25
ACD/LogD (pH 7.4): 3.33
ACD/BCF (pH 7.4): 198.51
ACD/KOC (pH 7.4): 1535.82
Polar Surface Area: 63 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 41.4±7.0 dyne/cm
Molar Volume: 290.8±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) =  4.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.31E-010  (Modified Grain method)
    Subcooled liquid VP: 2.36E-008 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):  1.047
       log Kow used: 4.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.253 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.11E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.004E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.45  (KowWin est)
  Log Kaw used:  -11.064  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.514
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2986
   Biowin2 (Non-Linear Model)     :   0.0272
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0353  (months      )
   Biowin4 (Primary Survey Model) :   3.1522  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1076
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5366
 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):  3.15E-006 Pa (2.36E-008 mm Hg)
  Log Koa (Koawin est  ): 15.514
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.953 
       Octanol/air (Koa) model:  802 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.972 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.9003 E-12 cm3/molecule-sec
      Half-Life =     0.188 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.256 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.661E+004
      Log Koc:  4.425 

 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 = 2.724 (BCF = 529.4)
       log Kow used: 4.45 (estimated)

 Volatilization from Water:
    Henry LC:  2.11E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.16E+009  hours   (2.15E+008 days)
    Half-Life from Model Lake : 5.629E+010  hours   (2.346E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              53.37  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.87  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       5.05e-005       4.51         1000       
   Water     7.78            1.44e+003    1000       
   Soil      85.4            2.88e+003    1000       
   Sediment  6.84            1.3e+004     0          
     Persistence Time: 3.07e+003 hr

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