ChemSpider 2D Image | N-[2-(3,4-Dimethoxyphenyl)ethyl]-2-(2-oxo-1,3-benzoxazol-3(2H)-yl)acetamide | C19H20N2O5

N-[2-(3,4-Dimethoxyphenyl)ethyl]-2-(2-oxo-1,3-benzoxazol-3(2H)-yl)acetamide

  • Molecular FormulaC19H20N2O5
  • Average mass356.372 Da
  • Monoisotopic mass356.137207 Da
  • ChemSpider ID1059750

More details:

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

3(2H)-Benzoxazoleacetamide, N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo- [ACD/Index Name]
N-[2-(3,4-Dimethoxyphenyl)ethyl]-2-(2-oxo-1,3-benzoxazol-3(2H)-yl)acetamid [German] [ACD/IUPAC Name]
N-[2-(3,4-Dimethoxyphenyl)ethyl]-2-(2-oxo-1,3-benzoxazol-3(2H)-yl)acetamide [ACD/IUPAC Name]
N-[2-(3,4-Diméthoxyphényl)éthyl]-2-(2-oxo-1,3-benzoxazol-3(2H)-yl)acétamide [French] [ACD/IUPAC Name]
682759-12-2 [RN]
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-oxo(3-hydrobenzoxazol-3-yl))acetamide
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
N-[2-(3,4-Dimethoxy-phenyl)-ethyl]-2-(2-oxo-benzooxazol-3-yl)-acetamide

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

A2984/0125728 [DBID]
ChemDiv2_008483 [DBID]
MLS000047117 [DBID]
SMR000033128 [DBID]
ZINC01074091 [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: 1.585
    Molar Refractivity: 94.6±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.97
    ACD/LogD (pH 5.5): 1.91
    ACD/BCF (pH 5.5): 16.82
    ACD/KOC (pH 5.5): 262.41
    ACD/LogD (pH 7.4): 1.91
    ACD/BCF (pH 7.4): 16.82
    ACD/KOC (pH 7.4): 262.41
    Polar Surface Area: 77 Å2
    Polarizability: 37.5±0.5 10-24cm3
    Surface Tension: 49.5±3.0 dyne/cm
    Molar Volume: 282.4±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) =  2.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.74E-012  (Modified Grain method)
    Subcooled liquid VP: 8.04E-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):  109.6
       log Kow used: 2.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.5444 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.97E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.600E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.01  (KowWin est)
  Log Kaw used:  -9.916  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.926
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1861
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1196  (months      )
   Biowin4 (Primary Survey Model) :   3.8183  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2270
   Biowin6 (MITI Non-Linear Model):   0.0999
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2727
 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):  1.07E-007 Pa (8.04E-010 mm Hg)
  Log Koa (Koawin est  ): 11.926
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  28 
       Octanol/air (Koa) model:  0.207 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.943 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.6131 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.744 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  161.2
      Log Koc:  2.207 

 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 = 0.845 (BCF = 7)
       log Kow used: 2.01 (estimated)

 Volatilization from Water:
    Henry LC:  2.97E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.721E+008  hours   (1.551E+007 days)
    Half-Life from Model Lake :  4.06E+009  hours   (1.692E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.16  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       0.0285          3.49         1000       
   Water     24.2            1.44e+003    1000       
   Soil      75.6            2.88e+003    1000       
   Sediment  0.0969          1.3e+004     0          
     Persistence Time: 1.67e+003 hr

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