ChemSpider 2D Image | 2-(3,4-Dimethoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)acetamide | C14H16N2O4

2-(3,4-Dimethoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)acetamide

  • Molecular FormulaC14H16N2O4
  • Average mass276.288 Da
  • Monoisotopic mass276.110992 Da
  • ChemSpider ID605389

More details:

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

2-(3,4-Dimethoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)acetamid [German] [ACD/IUPAC Name]
2-(3,4-Dimethoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)acetamide [ACD/IUPAC Name]
2-(3,4-Diméthoxyphényl)-N-(5-méthyl-1,2-oxazol-3-yl)acétamide [French] [ACD/IUPAC Name]
Benzeneacetamide, 3,4-dimethoxy-N-(5-methyl-3-isoxazolyl)- [ACD/Index Name]
2-(3,4-dimethoxyphenyl)-N-(5-methyl-3-isoxazolyl)acetamide
2-(3,4-dimethoxyphenyl)-N-(5-methylisoxazol-3-yl)acetamide
2-(3,4-Dimethoxy-phenyl)-N-(5-methyl-isoxazol-3-yl)-acetamide
325751-64-2 [RN]
AC1LEZ1F
AGN-PC-0JV1XD
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03033476 [DBID]
EU-0076386 [DBID]
MLS000528013 [DBID]
SMR000120587 [DBID]
TimTec1_007418 [DBID]
ZINC00068440 [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: 499.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.8±3.0 kJ/mol
    Flash Point: 256.1±28.7 °C
    Index of Refraction: 1.572
    Molar Refractivity: 73.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.67
    ACD/LogD (pH 5.5): 1.57
    ACD/BCF (pH 5.5): 9.22
    ACD/KOC (pH 5.5): 170.65
    ACD/LogD (pH 7.4): 1.57
    ACD/BCF (pH 7.4): 9.22
    ACD/KOC (pH 7.4): 170.65
    Polar Surface Area: 74 Å2
    Polarizability: 29.2±0.5 10-24cm3
    Surface Tension: 46.1±3.0 dyne/cm
    Molar Volume: 223.5±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) =  1.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.79E-008  (Modified Grain method)
    Subcooled liquid VP: 1.2E-006 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):  1524
       log Kow used: 1.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  293.77 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.03E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.655E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.22  (KowWin est)
  Log Kaw used:  -12.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.301
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1993
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2684  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6717  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4267
   Biowin6 (MITI Non-Linear Model):   0.2284
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4102
 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):  0.00016 Pa (1.2E-006 mm Hg)
  Log Koa (Koawin est  ): 13.301
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0187 
       Octanol/air (Koa) model:  4.91 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.404 
       Mackay model           :  0.6 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 199.9967 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.502 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  729.4
      Log Koc:  2.863 

 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 = 0.240 (BCF = 1.74)
       log Kow used: 1.22 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.794E+010  hours   (1.998E+009 days)
    Half-Life from Model Lake :  5.23E+011  hours   (2.179E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       4.79e-007       1.28         1000       
   Water     37.7            900          1000       
   Soil      62.2            1.8e+003     1000       
   Sediment  0.0845          8.1e+003     0          
     Persistence Time: 1.1e+003 hr

    Click to predict properties on the Chemicalize site


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