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Search term: 104776-70-7 (Found by approved synonym)
ChemSpider 2D Image | Ethyl 5-Acetylisoxazole-3-Carboxylate | C8H9NO4

Ethyl 5-Acetylisoxazole-3-Carboxylate

  • Molecular FormulaC8H9NO4
  • Average mass183.161 Da
  • Monoisotopic mass183.053162 Da
  • ChemSpider ID2018024

More details:

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

104776-70-7 [RN]
3-Isoxazolecarboxylic acid, 5-acetyl-, ethyl ester [ACD/Index Name]
5-Acétyl-1,2-oxazole-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 5-acetyl-1,2-oxazole-3-carboxylate [ACD/IUPAC Name]
Ethyl 5-Acetylisoxazole-3-Carboxylate
Ethyl-5-acetyl-1,2-oxazol-3-carboxylat [German] [ACD/IUPAC Name]
[104776-70-7] [RN]
3-Isoxazolecarboxylicacid, 5-acetyl-, ethyl ester
5-Acetyl-3-(ethoxycarbonyl)-1,2-oxazole
5-Acetyl-isoxazole-3-carboxylic acid ethyl ester
More...

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

MFCD00085046 [DBID]
Maybridge1_008815 [DBID]
ZINC00123622 [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: 327.6±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.0±3.0 kJ/mol
    Flash Point: 151.9±23.7 °C
    Index of Refraction: 1.481
    Molar Refractivity: 43.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.11
    ACD/LogD (pH 5.5): 0.56
    ACD/BCF (pH 5.5): 1.58
    ACD/KOC (pH 5.5): 48.23
    ACD/LogD (pH 7.4): 0.56
    ACD/BCF (pH 7.4): 1.58
    ACD/KOC (pH 7.4): 48.23
    Polar Surface Area: 69 Å2
    Polarizability: 17.1±0.5 10-24cm3
    Surface Tension: 41.9±3.0 dyne/cm
    Molar Volume: 151.4±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) =  -0.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  263.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  65.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0055  (Modified Grain method)
    Subcooled liquid VP: 0.013 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):  5.595e+004
       log Kow used: -0.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.243e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.83E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.369E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.03  (KowWin est)
  Log Kaw used:  -7.442  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.412
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8414
   Biowin2 (Non-Linear Model)     :   0.9826
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9121  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7902  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6872
   Biowin6 (MITI Non-Linear Model):   0.7514
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3875
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.73 Pa (0.013 mm Hg)
  Log Koa (Koawin est  ): 7.412
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.73E-006 
       Octanol/air (Koa) model:  6.34E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.25E-005 
       Mackay model           :  0.000138 
       Octanol/air (Koa) model:  0.000507 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.6306 E-12 cm3/molecule-sec
      Half-Life =     4.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    48.793 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0001 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21.65
      Log Koc:  1.335 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.03 (estimated)

 Volatilization from Water:
    Henry LC:  8.83E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.974E+005  hours   (3.739E+004 days)
    Half-Life from Model Lake :  9.79E+006  hours   (4.079E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0206          97.6         1000       
   Water     38.5            360          1000       
   Soil      61.4            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 581 hr

    Click to predict properties on the Chemicalize site


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