ChemSpider 2D Image | N-[2-(3,4-Dimethoxyphenyl)ethyl]-N'-(2-methoxyphenyl)ethanediamide | C19H22N2O5

N-[2-(3,4-Dimethoxyphenyl)ethyl]-N'-(2-methoxyphenyl)ethanediamide

  • Molecular FormulaC19H22N2O5
  • Average mass358.388 Da
  • Monoisotopic mass358.152863 Da
  • ChemSpider ID1682305

More details:

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

Ethanediamide, N1-[2-(3,4-dimethoxyphenyl)ethyl]-N2-(2-methoxyphenyl)- [ACD/Index Name]
N-[2-(3,4-Dimethoxyphenyl)ethyl]-N'-(2-methoxyphenyl)ethandiamid [German] [ACD/IUPAC Name]
N-[2-(3,4-Dimethoxyphenyl)ethyl]-N'-(2-methoxyphenyl)ethanediamide [ACD/IUPAC Name]
N-[2-(3,4-Diméthoxyphényl)éthyl]-N'-(2-méthoxyphényl)éthanediamide [French] [ACD/IUPAC Name]
357268-85-0 [RN]
GNF-PF-1010
N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-methoxyphenyl)ethanediamide
N-[2-(3,4-Dimethoxy-phenyl)-ethyl]-N'-(2-methoxy-phenyl)-oxalamide
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(2-methoxyphenyl)oxamide
N1-(3,4-dimethoxyphenethyl)-N2-(2-methoxyphenyl)oxalamide

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

BIM-0006340.P001 [DBID]
CBMicro_006240 [DBID]
ZINC02899145 [DBID]

    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: 1.580
    Molar Refractivity: 97.9±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.29
    ACD/LogD (pH 5.5): 2.11
    ACD/BCF (pH 5.5): 23.78
    ACD/KOC (pH 5.5): 336.26
    ACD/LogD (pH 7.4): 2.11
    ACD/BCF (pH 7.4): 23.76
    ACD/KOC (pH 7.4): 336.06
    Polar Surface Area: 86 Å2
    Polarizability: 38.8±0.5 10-24cm3
    Surface Tension: 45.9±3.0 dyne/cm
    Molar Volume: 294.2±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) =  2.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.44E-013  (Modified Grain method)
    Subcooled liquid VP: 2.37E-010 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):  72.18
       log Kow used: 2.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  171.47 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.28E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.514E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.20  (KowWin est)
  Log Kaw used:  -13.757  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.957
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4476
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0495  (months      )
   Biowin4 (Primary Survey Model) :   3.9043  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5373
   Biowin6 (MITI Non-Linear Model):   0.2938
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7681
 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):  3.16E-008 Pa (2.37E-010 mm Hg)
  Log Koa (Koawin est  ): 15.957
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  94.9 
       Octanol/air (Koa) model:  2.22E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.9683 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.324 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  533
      Log Koc:  2.727 

 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 = 0.998 (BCF = 9.945)
       log Kow used: 2.20 (estimated)

 Volatilization from Water:
    Henry LC:  4.28E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.59E+012  hours   (1.079E+011 days)
    Half-Life from Model Lake : 2.825E+013  hours   (1.177E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.48  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.38  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       1.76e-005       2.65         1000       
   Water     19.2            1.44e+003    1000       
   Soil      80.7            2.88e+003    1000       
   Sediment  0.099           1.3e+004     0          
     Persistence Time: 2.09e+003 hr

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