ChemSpider 2D Image | 3-methylisoxazole | C4H5NO

3-methylisoxazole

  • Molecular FormulaC4H5NO
  • Average mass83.089 Da
  • Monoisotopic mass83.037117 Da
  • ChemSpider ID86744

More details:

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

30842-90-1 [RN]
3-Methyl-1,2-oxazol [German] [ACD/IUPAC Name]
3-Methyl-1,2-oxazole [ACD/IUPAC Name]
3-Méthyl-1,2-oxazole [French] [ACD/IUPAC Name]
3-methylisoxazole
Isoxazole, 3-methyl- [ACD/Index Name]
"3-METHYL-1,2-OXAZOLE"|"3-METHYL-1,2-OXAZOLE"
[30842-90-1] [RN]
3-methyl-isoxazole
AC1L3VQC
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 52270 [DBID]
NSC52270 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 118.7±9.0 °C at 760 mmHg
    Vapour Pressure: 19.7±0.2 mmHg at 25°C
    Enthalpy of Vaporization: 34.2±3.0 kJ/mol
    Flash Point: 21.3±6.4 °C
    Index of Refraction: 1.438
    Molar Refractivity: 21.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.54
    ACD/LogD (pH 5.5): 0.30
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 34.74
    ACD/LogD (pH 7.4): 0.30
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 34.74
    Polar Surface Area: 26 Å2
    Polarizability: 8.5±0.5 10-24cm3
    Surface Tension: 31.1±3.0 dyne/cm
    Molar Volume: 81.7±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) =  0.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  95.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -34.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  44.9  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.884e+004
       log Kow used: 0.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33813 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-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.702E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.76  (KowWin est)
  Log Kaw used:  -2.592  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.352
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7627
   Biowin2 (Non-Linear Model)     :   0.9173
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9407  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6593  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5228
   Biowin6 (MITI Non-Linear Model):   0.6625
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2735
 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):  5.71E+003 Pa (42.8 mm Hg)
  Log Koa (Koawin est  ): 3.352
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.26E-010 
       Octanol/air (Koa) model:  5.52E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.9E-008 
       Mackay model           :  4.21E-008 
       Octanol/air (Koa) model:  4.42E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.8924 E-12 cm3/molecule-sec
      Half-Life =     0.448 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.372 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.05E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  145.3
      Log Koc:  2.162 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.76 (estimated)

 Volatilization from Water:
    Henry LC:  6.26E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      9.456  hours
    Half-Life from Model Lake :      179.6  hours   (7.483 days)

 Removal In Wastewater Treatment:
    Total removal:               5.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.73  percent
    Total to Air:                3.21  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.57            10.7         1000       
   Water     47.2            360          1000       
   Soil      50.1            720          1000       
   Sediment  0.091           3.24e+003    0          
     Persistence Time: 265 hr

    Click to predict properties on the Chemicalize site


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