ChemSpider 2D Image | N-Allyl-N'-(4-chloro-2,5-dimethoxyphenyl)ethanediamide | C13H15ClN2O4

N-Allyl-N'-(4-chloro-2,5-dimethoxyphenyl)ethanediamide

  • Molecular FormulaC13H15ClN2O4
  • Average mass298.722 Da
  • Monoisotopic mass298.072021 Da
  • ChemSpider ID3230637

More details:

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

Ethanediamide, N1-(4-chloro-2,5-dimethoxyphenyl)-N2-2-propen-1-yl- [ACD/Index Name]
N-Allyl-N'-(4-chlor-2,5-dimethoxyphenyl)ethandiamid [German] [ACD/IUPAC Name]
N-Allyl-N'-(4-chloro-2,5-dimethoxyphenyl)ethanediamide [ACD/IUPAC Name]
N-Allyl-N'-(4-chloro-2,5-diméthoxyphényl)éthanediamide [French] [ACD/IUPAC Name]
331713-60-1 [RN]
N-(4-chloro-2,5-dimethoxyphenyl)-N'-(prop-2-en-1-yl)ethanediamide
N'-(4-chloro-2,5-dimethoxyphenyl)-N-prop-2-enyloxamide
N-Allyl-N'-(4-chloro-2,5-dimethoxy-phenyl)-oxalamide

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

ZINC04694419 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.566
    Molar Refractivity: 76.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.67
    ACD/LogD (pH 5.5): 2.22
    ACD/BCF (pH 5.5): 28.77
    ACD/KOC (pH 5.5): 385.37
    ACD/LogD (pH 7.4): 2.22
    ACD/BCF (pH 7.4): 28.41
    ACD/KOC (pH 7.4): 380.57
    Polar Surface Area: 77 Å2
    Polarizability: 30.1±0.5 10-24cm3
    Surface Tension: 44.4±3.0 dyne/cm
    Molar Volume: 233.0±3.0 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) =  1.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.39E-010  (Modified Grain method)
    Subcooled liquid VP: 2.43E-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):  279.6
       log Kow used: 1.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5051.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.57E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.360E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.93  (KowWin est)
  Log Kaw used:  -11.571  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.501
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1070
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1078  (months      )
   Biowin4 (Primary Survey Model) :   3.8165  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5586
   Biowin6 (MITI Non-Linear Model):   0.2486
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8905
 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):  3.24E-006 Pa (2.43E-008 mm Hg)
  Log Koa (Koawin est  ): 13.501
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.926 
       Octanol/air (Koa) model:  7.78 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.971 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 156.1060 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.822 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   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    :  12.65
      Log Koc:  1.102 

 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 = 0.788 (BCF = 6.133)
       log Kow used: 1.93 (estimated)

 Volatilization from Water:
    Henry LC:  6.57E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.54E+010  hours   (6.418E+008 days)
    Half-Life from Model Lake :  1.68E+011  hours   (7.001E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.09  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       2.57e-005       1.53         1000       
   Water     24.7            1.44e+003    1000       
   Soil      75.2            2.88e+003    1000       
   Sediment  0.09            1.3e+004     0          
     Persistence Time: 1.83e+003 hr

    Click to predict properties on the Chemicalize site


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