ChemSpider 2D Image | N'-{[2-(2,4-Dichlorophenoxy)propanoyl]oxy}-2-(3,4-dimethoxyphenyl)ethanimidamide | C19H20Cl2N2O5

N'-{[2-(2,4-Dichlorophenoxy)propanoyl]oxy}-2-(3,4-dimethoxyphenyl)ethanimidamide

  • Molecular FormulaC19H20Cl2N2O5
  • Average mass427.279 Da
  • Monoisotopic mass426.074921 Da
  • ChemSpider ID4297153

More details:

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

Benzeneethanimidamide, N'-[2-(2,4-dichlorophenoxy)-1-oxopropoxy]-3,4-dimethoxy- [ACD/Index Name]
N'-{[2-(2,4-Dichlorophenoxy)propanoyl]oxy}-2-(3,4-dimethoxyphenyl)ethanimidamide [ACD/IUPAC Name]
N'-{[2-(2,4-Dichlorophénoxy)propanoyl]oxy}-2-(3,4-diméthoxyphényl)éthanimidamide [French] [ACD/IUPAC Name]
N'-{[2-(2,4-Dichlorphenoxy)propanoyl]oxy}-2-(3,4-dimethoxyphenyl)ethanimidamid [German] [ACD/IUPAC Name]
(1Z)-N'-{[2-(2,4-dichlorophenoxy)propanoyl]oxy}-2-(3,4-dimethoxyphenyl)ethanimidamide
[[1-amino-2-(3,4-dimethoxyphenyl)ethylidene]amino] 2-(2,4-dichlorophenoxy)propanoate
497231-30-8 [RN]
N-((2-(2,4-dichlorophenoxy)propanoyl)oxy)-2-(3,4-dimethoxyphenyl)acetimidamide

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 561.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.5±3.0 kJ/mol
    Flash Point: 293.5±32.9 °C
    Index of Refraction: 1.566
    Molar Refractivity: 105.0±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.32
    ACD/LogD (pH 5.5): 3.62
    ACD/BCF (pH 5.5): 333.40
    ACD/KOC (pH 5.5): 2225.32
    ACD/LogD (pH 7.4): 3.62
    ACD/BCF (pH 7.4): 333.82
    ACD/KOC (pH 7.4): 2228.07
    Polar Surface Area: 92 Å2
    Polarizability: 41.6±0.5 10-24cm3
    Surface Tension: 42.6±7.0 dyne/cm
    Molar Volume: 322.1±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) =  3.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.06E-010  (Modified Grain method)
    Subcooled liquid VP: 5.21E-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):  2.272
       log Kow used: 3.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.38052 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.48E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.500E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.47  (KowWin est)
  Log Kaw used:  -10.994  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.464
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6297
   Biowin2 (Non-Linear Model)     :   0.5578
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5925  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0634  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0168
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5333
 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):  6.95E-006 Pa (5.21E-008 mm Hg)
  Log Koa (Koawin est  ): 14.464
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.432 
       Octanol/air (Koa) model:  71.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.94 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.6981 E-12 cm3/molecule-sec
      Half-Life =     0.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.696 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.956 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.266E+005
      Log Koc:  5.102 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.513E-001  L/mol-sec
  Kb Half-Life at pH 8:      12.316  days   
  Kb Half-Life at pH 7:     123.164  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.969 (BCF = 93.01)
       log Kow used: 3.47 (estimated)

 Volatilization from Water:
    Henry LC:  2.48E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.88E+009  hours   (2.033E+008 days)
    Half-Life from Model Lake : 5.324E+010  hours   (2.218E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              12.37  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.19  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       1.09e-005       3.39         1000       
   Water     4.88            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  0.488           3.89e+004    0          
     Persistence Time: 7.53e+003 hr

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