ChemSpider 2D Image | (1Z)-N'-[2-({(E)-[1-(4-Chlorophenyl)ethylidene]amino}oxy)acetoxy]-2-(2,4-dichlorophenoxy)ethanimidamide | C18H16Cl3N3O4

(1Z)-N'-[2-({(E)-[1-(4-Chlorophenyl)ethylidene]amino}oxy)acetoxy]-2-(2,4-dichlorophenoxy)ethanimidamide

  • Molecular FormulaC18H16Cl3N3O4
  • Average mass444.696 Da
  • Monoisotopic mass443.020630 Da
  • ChemSpider ID7858520

  • Double-bond stereo - Double-bond stereo

More details:

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

(1Z)-N'-[2-({(E)-[1-(4-Chlorophenyl)ethylidene]amino}oxy)acetoxy]-2-(2,4-dichlorophenoxy)ethanimidamide [ACD/IUPAC Name]
(1Z)-N'-[2-({(E)-[1-(4-Chlorophényl)éthylidène]amino}oxy)acétoxy]-2-(2,4-dichlorophénoxy)éthanimidamide [French] [ACD/IUPAC Name]
(1Z)-N'-[2-({(E)-[1-(4-Chlorphenyl)ethyliden]amino}oxy)acetoxy]-2-(2,4-dichlorphenoxy)ethanimidamid [German] [ACD/IUPAC Name]
Ethanimidamide, N'-[[2-[[[(1E)-1-(4-chlorophenyl)ethylidene]amino]oxy]acetyl]oxy]-2-(2,4-dichlorophenoxy)-, (1Z)- [ACD/Index Name]
[[1-AMINO-2-(2,4-DICHLOROPHENOXY)ETHYLIDENE]AMINO]-2-[1-(4-CHLOROPHENYL)ETHYLIDENEAMINO]OXYACETATE
O1-[2-({[1-(4-chlorophenyl)ethylidene]amino}oxy)acetyl]-2-(2,4-dichlorophenoxy)ethanehydroximamide

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

Density: 1.4±0.1 g/cm3
Boiling Point: 565.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.9±3.0 kJ/mol
Flash Point: 295.6±32.9 °C
Index of Refraction: 1.595
Molar Refractivity: 107.1±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.33
ACD/LogD (pH 5.5): 4.47
ACD/BCF (pH 5.5): 1469.86
ACD/KOC (pH 5.5): 6437.44
ACD/LogD (pH 7.4): 4.47
ACD/BCF (pH 7.4): 1470.10
ACD/KOC (pH 7.4): 6438.51
Polar Surface Area: 96 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 47.7±7.0 dyne/cm
Molar Volume: 315.2±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) =  3.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.14E-010  (Modified Grain method)
    Subcooled liquid VP: 2.09E-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):  0.7497
       log Kow used: 3.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.023832 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.670E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.90  (KowWin est)
  Log Kaw used:  -10.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.284
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1205
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5385  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7872  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2403
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8883
 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):  2.79E-006 Pa (2.09E-008 mm Hg)
  Log Koa (Koawin est  ): 14.284
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08 
       Octanol/air (Koa) model:  47.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.975 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.7059 E-12 cm3/molecule-sec
      Half-Life =     0.337 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.048 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.656E+005
      Log Koc:  5.752 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.172E+001  L/mol-sec
  Kb Half-Life at pH 8:      16.425  hours  
  Kb Half-Life at pH 7:       6.844  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.304 (BCF = 201.4)
       log Kow used: 3.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.222E+009  hours   (5.093E+007 days)
    Half-Life from Model Lake : 1.334E+010  hours   (5.557E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              25.72  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.43  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       0.000103        8.1          1000       
   Water     4.16            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  1.37            3.89e+004    0          
     Persistence Time: 8.02e+003 hr

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