ChemSpider 2D Image | 2-(4-Chloro-2-methylphenoxy)-N'-[(1Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylidene]propanehydrazide | C20H21ClN2O4

2-(4-Chloro-2-methylphenoxy)-N'-[(1Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylidene]propanehydrazide

  • Molecular FormulaC20H21ClN2O4
  • Average mass388.845 Da
  • Monoisotopic mass388.118988 Da
  • ChemSpider ID4718114
  • Double-bond stereo - Double-bond stereo


More details:






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

2-(4-Chlor-2-methylphenoxy)-N'-[(1Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyliden]propanhydrazid [German] [ACD/IUPAC Name]
2-(4-Chloro-2-methylphenoxy)-N'-[(1Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylidene]propanehydrazide [ACD/IUPAC Name]
2-(4-Chloro-2-méthylphénoxy)-N'-[(1Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)éthylidène]propanehydrazide [French] [ACD/IUPAC Name]
Propanoic acid, 2-(4-chloro-2-methylphenoxy)-, 2-[(1Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylidene]hydrazide [ACD/Index Name]
(Z)-2-(4-chloro-2-methylphenoxy)-N'-(1-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)ethylidene)propanehydrazide
2-(4-chloro-2-methylphenoxy)-N-[(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]propanamide
c20h21cln2o4
N-(2-(2H,3H-benzo[3,4-e]1,4-dioxan-6-yl)(1Z)-1-azaprop-1-enyl)-2-(4-chloro-2-methylphenoxy)propanamide

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.593
Molar Refractivity: 102.2±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.51
ACD/LogD (pH 5.5): 3.92
ACD/BCF (pH 5.5): 557.35
ACD/KOC (pH 5.5): 3215.73
ACD/LogD (pH 7.4): 3.92
ACD/BCF (pH 7.4): 557.34
ACD/KOC (pH 7.4): 3215.66
Polar Surface Area: 69 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 42.6±7.0 dyne/cm
Molar Volume: 301.8±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) =  4.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.62E-011  (Modified Grain method)
    Subcooled liquid VP: 5.17E-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):  1.268
       log Kow used: 4.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  93.484 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.27E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.461E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.04  (KowWin est)
  Log Kaw used:  -9.667  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.707
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1281
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9829  (months      )
   Biowin4 (Primary Survey Model) :   3.1105  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1661
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3463
 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):  6.89E-007 Pa (5.17E-009 mm Hg)
  Log Koa (Koawin est  ): 13.707
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.35 
       Octanol/air (Koa) model:  12.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 308.5092 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.962 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.185000 E-17 cm3/molecule-sec
      Half-Life =     0.221 Days (at 7E11 mol/cm3)
      Half-Life =      5.305 Hrs
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2002
      Log Koc:  3.301 

 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 = 2.412 (BCF = 258.4)
       log Kow used: 4.04 (estimated)

 Volatilization from Water:
    Henry LC:  5.27E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.191E+008  hours   (9.128E+006 days)
    Half-Life from Model Lake :  2.39E+009  hours   (9.958E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              31.92  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    31.59  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       0.00476         0.719        1000       
   Water     9.59            1.44e+003    1000       
   Soil      87.2            2.88e+003    1000       
   Sediment  3.17            1.3e+004     0          
     Persistence Time: 2.5e+003 hr




                    

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