ChemSpider 2D Image | 3,4,5-Triethoxy-N-(5-methyl-1,2-oxazol-3-yl)benzamide | C17H22N2O5

3,4,5-Triethoxy-N-(5-methyl-1,2-oxazol-3-yl)benzamide

  • Molecular FormulaC17H22N2O5
  • Average mass334.367 Da
  • Monoisotopic mass334.152863 Da
  • ChemSpider ID583915

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

3,4,5-Triethoxy-N-(5-methyl-1,2-oxazol-3-yl)benzamid [German] [ACD/IUPAC Name]
3,4,5-Triethoxy-N-(5-methyl-1,2-oxazol-3-yl)benzamide [ACD/IUPAC Name]
3,4,5-Triéthoxy-N-(5-méthyl-1,2-oxazol-3-yl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 3,4,5-triethoxy-N-(5-methyl-3-isoxazolyl)- [ACD/Index Name]
3,4,5-triethoxy-N-(5-methyl-3-isoxazolyl)benzamide
3,4,5-triethoxy-N-(5-methylisoxazol-3-yl)benzamide
3,4,5-Triethoxy-N-(5-methyl-isoxazol-3-yl)-benzamide
349441-51-6 [RN]
AC1LDO21
AGN-PC-0JUPOY
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03033752 [DBID]
EU-0043018 [DBID]
MLS000062308 [DBID]
SMR000071124 [DBID]
ZINC00031695 [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: 436.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.3±3.0 kJ/mol
    Flash Point: 218.0±28.7 °C
    Index of Refraction: 1.551
    Molar Refractivity: 90.0±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.55
    ACD/LogD (pH 5.5): 2.50
    ACD/BCF (pH 5.5): 46.63
    ACD/KOC (pH 5.5): 544.58
    ACD/LogD (pH 7.4): 2.50
    ACD/BCF (pH 7.4): 46.63
    ACD/KOC (pH 7.4): 544.50
    Polar Surface Area: 83 Å2
    Polarizability: 35.7±0.5 10-24cm3
    Surface Tension: 42.9±3.0 dyne/cm
    Molar Volume: 282.1±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) =  2.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-009  (Modified Grain method)
    Subcooled liquid VP: 8.2E-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):  61.81
       log Kow used: 2.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9576 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.87E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.474E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.45  (KowWin est)
  Log Kaw used:  -12.551  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.002
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2489
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1568  (months      )
   Biowin4 (Primary Survey Model) :   3.7336  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6453
   Biowin6 (MITI Non-Linear Model):   0.4356
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0166
 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):  1.09E-005 Pa (8.2E-008 mm Hg)
  Log Koa (Koawin est  ): 15.002
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.274 
       Octanol/air (Koa) model:  247 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.908 
       Mackay model           :  0.956 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 218.6562 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.587 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.932 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3305
      Log Koc:  3.519 

 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 = 1.189 (BCF = 15.45)
       log Kow used: 2.45 (estimated)

 Volatilization from Water:
    Henry LC:  6.87E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.558E+011  hours   (6.493E+009 days)
    Half-Life from Model Lake :   1.7E+012  hours   (7.084E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.96  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.86  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       6.3e-007        1.17         1000       
   Water     15.3            1.44e+003    1000       
   Soil      84.6            2.88e+003    1000       
   Sediment  0.119           1.3e+004     0          
     Persistence Time: 2.32e+003 hr

    Click to predict properties on the Chemicalize site


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