ChemSpider 2D Image | N1-(2-Methoxy-4-methylbenzyl)-N2-[2-(5-methylpyridin-2-yl)ethyl]oxalamide | C19H23N3O3

N1-(2-Methoxy-4-methylbenzyl)-N2-[2-(5-methylpyridin-2-yl)ethyl]oxalamide

  • Molecular FormulaC19H23N3O3
  • Average mass341.404 Da
  • Monoisotopic mass341.173950 Da
  • ChemSpider ID9385081

More details:






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

11608589 [Beilstein]
745047-94-3 [RN]
Ethanediamide, N1-[(2-methoxy-4-methylphenyl)methyl]-N2-[2-(5-methyl-2-pyridinyl)ethyl]- [ACD/Index Name]
N-(2-Methoxy-4-methylbenzyl)-N'-[2-(5-methyl-2-pyridinyl)ethyl]ethandiamid [German] [ACD/IUPAC Name]
N-(2-Methoxy-4-methylbenzyl)-N'-[2-(5-methyl-2-pyridinyl)ethyl]ethanediamide
N-(2-Méthoxy-4-méthylbenzyl)-N'-[2-(5-méthyl-2-pyridinyl)éthyl]éthanediamide [French] [ACD/IUPAC Name]
N1-(2-Methoxy-4-methylbenzyl)-N2-[2-(5-methylpyridin-2-yl)ethyl]oxalamide [ACD/IUPAC Name]
N1-[(2-Methoxy-4-methylphenyl)methyl]-N2-[2-(5-methyl-2-pyridinyl)ethyl]ethanediamide
T6NJ B2MVVM1R D1 BO1& E1 [WLN]
MFCD28405002 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

50H0N03SQU [DBID]
UNII:50H0N03SQU [DBID]
UNII-50H0N03SQU [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: 1.565
Molar Refractivity: 95.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.02
ACD/LogD (pH 5.5): 1.84
ACD/BCF (pH 5.5): 13.42
ACD/KOC (pH 5.5): 199.55
ACD/LogD (pH 7.4): 2.01
ACD/BCF (pH 7.4): 19.80
ACD/KOC (pH 7.4): 294.47
Polar Surface Area: 80 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 46.4±3.0 dyne/cm
Molar Volume: 294.1±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) =  2.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-012  (Modified Grain method)
    Subcooled liquid VP: 3.62E-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):  1298
       log Kow used: 2.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25255 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.26E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.880E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.38  (KowWin est)
  Log Kaw used:  -14.592  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.972
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1467
   Biowin2 (Non-Linear Model)     :   0.9972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8394  (months      )
   Biowin4 (Primary Survey Model) :   3.6188  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1821
   Biowin6 (MITI Non-Linear Model):   0.0407
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9794
 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):  4.83E-008 Pa (3.62E-010 mm Hg)
  Log Koa (Koawin est  ): 16.972
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  62.2 
       Octanol/air (Koa) model:  2.3E+004 
   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 =  91.3611 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.405 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    :  5098
      Log Koc:  3.707 

 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 = 1.131 (BCF = 13.52)
       log Kow used: 2.38 (estimated)

 Volatilization from Water:
    Henry LC:  6.26E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.728E+013  hours   (7.201E+011 days)
    Half-Life from Model Lake : 1.885E+014  hours   (7.855E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.80  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.70  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       1.54e-006       2.81         1000       
   Water     16.2            1.44e+003    1000       
   Soil      83.6            2.88e+003    1000       
   Sediment  0.112           1.3e+004     0          
     Persistence Time: 2.26e+003 hr




                    

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