ChemSpider 2D Image | (2E)-2-{4-[3-(4-Chloro-3-methylphenoxy)propoxy]-3-ethoxybenzylidene}hydrazinecarboxamide | C20H24ClN3O4

(2E)-2-{4-[3-(4-Chloro-3-methylphenoxy)propoxy]-3-ethoxybenzylidene}hydrazinecarboxamide

  • Molecular FormulaC20H24ClN3O4
  • Average mass405.875 Da
  • Monoisotopic mass405.145538 Da
  • ChemSpider ID21261205

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-{4-[3-(4-Chlor-3-methylphenoxy)propoxy]-3-ethoxybenzyliden}hydrazincarboxamid [German] [ACD/IUPAC Name]
(2E)-2-{4-[3-(4-Chloro-3-methylphenoxy)propoxy]-3-ethoxybenzylidene}hydrazinecarboxamide [ACD/IUPAC Name]
(2E)-2-{4-[3-(4-Chloro-3-méthylphénoxy)propoxy]-3-éthoxybenzylidène}hydrazinecarboxamide [French] [ACD/IUPAC Name]
Hydrazinecarboxamide, 2-[[4-[3-(4-chloro-3-methylphenoxy)propoxy]-3-ethoxyphenyl]methylene]-, (2E)- [ACD/Index Name]
(E)-({4-[3-(4-CHLORO-3-METHYLPHENOXY)PROPOXY]-3-ETHOXYPHENYL}METHYLIDENE)AMINOUREA
[(E)-({4-[3-(4-CHLORO-3-METHYLPHENOXY)PROPOXY]-3-ETHOXYPHENYL}METHYLIDENE)AMINO]UREA
[(E)-[4-[3-(4-chloro-3-methylphenoxy)propoxy]-3-ethoxyphenyl]methylideneamino]urea
4-[3-(4-chloro-3-methylphenoxy)propoxy]-3-ethoxybenzaldehyde semicarbazone
444715-45-1 [RN]

    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: 1.566
    Molar Refractivity: 106.9±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 5.19
    ACD/LogD (pH 5.5): 4.53
    ACD/BCF (pH 5.5): 1634.42
    ACD/KOC (pH 5.5): 6945.80
    ACD/LogD (pH 7.4): 4.53
    ACD/BCF (pH 7.4): 1633.71
    ACD/KOC (pH 7.4): 6942.78
    Polar Surface Area: 95 Å2
    Polarizability: 42.4±0.5 10-24cm3
    Surface Tension: 43.2±7.0 dyne/cm
    Molar Volume: 327.9±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) =  4.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.28E-011  (Modified Grain method)
    Subcooled liquid VP: 3.54E-009 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):  0.3391
       log Kow used: 4.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.077433 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.28E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.591E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.59  (KowWin est)
  Log Kaw used:  -13.031  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.621
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8223
   Biowin2 (Non-Linear Model)     :   0.9277
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8464  (months      )
   Biowin4 (Primary Survey Model) :   3.2596  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3756
   Biowin6 (MITI Non-Linear Model):   0.0820
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0810
 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):  4.72E-007 Pa (3.54E-009 mm Hg)
  Log Koa (Koawin est  ): 17.621
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.36 
       Octanol/air (Koa) model:  1.03E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.7478 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.480 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.873E+005
      Log Koc:  5.588 

 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 = 2.834 (BCF = 681.8)
       log Kow used: 4.59 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.173E+011  hours   (2.156E+010 days)
    Half-Life from Model Lake : 5.644E+012  hours   (2.352E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              60.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.11  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       3.77e-006       2.96         1000       
   Water     7.47            1.44e+003    1000       
   Soil      83.5            2.88e+003    1000       
   Sediment  9.08            1.3e+004     0          
     Persistence Time: 3.14e+003 hr

    Click to predict properties on the Chemicalize site


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