ChemSpider 2D Image | 5-Acetyl-2,4-dimethyloxazole | C7H9NO2

5-Acetyl-2,4-dimethyloxazole

  • Molecular FormulaC7H9NO2
  • Average mass139.152 Da
  • Monoisotopic mass139.063324 Da
  • ChemSpider ID281857

More details:

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

1-(2,4-Dimethyl-1,3-oxazol-5-yl)ethanon [German] [ACD/IUPAC Name]
1-(2,4-Dimethyl-1,3-oxazol-5-yl)ethanone [ACD/IUPAC Name]
1-(2,4-Diméthyl-1,3-oxazol-5-yl)éthanone [French] [ACD/IUPAC Name]
1-(2,4-dimethyloxazol-5-yl)ethanone
23012-25-1 [RN]
5-Acetyl-2,4-dimethyloxazole
Ethanone, 1-(2,4-dimethyl-5-oxazolyl)- [ACD/Index Name]
[23012-25-1] [RN]
1-(2,4-Dimethyl-1,3-oxazol-5-yl)ethan-1-one
1-(2,4-Dimethyl-1,3-oxazol-5-yl)ethan-1-one, 2,4-Dimethyl-5-ethanoyl-1,3-oxazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD01934451 [DBID]
NSC254970 [DBID]
ZINC00154095 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 212.4±20.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.9±3.0 kJ/mol
Flash Point: 82.2±21.8 °C
Index of Refraction: 1.473
Molar Refractivity: 36.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.29
ACD/LogD (pH 5.5): 0.45
ACD/BCF (pH 5.5): 1.29
ACD/KOC (pH 5.5): 41.69
ACD/LogD (pH 7.4): 0.45
ACD/BCF (pH 7.4): 1.29
ACD/KOC (pH 7.4): 41.69
Polar Surface Area: 43 Å2
Polarizability: 14.4±0.5 10-24cm3
Surface Tension: 35.4±3.0 dyne/cm
Molar Volume: 129.5±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) =  0.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  204.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.245  (Modified Grain method)
    Subcooled liquid VP: 0.265 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):  1.962e+004
       log Kow used: 0.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  50430 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.286E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.74  (KowWin est)
  Log Kaw used:  -6.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.935
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7975
   Biowin2 (Non-Linear Model)     :   0.8499
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7195  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4877  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4992
   Biowin6 (MITI Non-Linear Model):   0.4939
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3789
 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):  35.3 Pa (0.265 mm Hg)
  Log Koa (Koawin est  ): 6.935
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.49E-008 
       Octanol/air (Koa) model:  2.11E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.07E-006 
       Mackay model           :  6.79E-006 
       Octanol/air (Koa) model:  0.000169 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.4740 E-12 cm3/molecule-sec
      Half-Life =     1.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.548 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.93E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  67.07
      Log Koc:  1.827 

 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: 0.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.427E+004  hours   (1845 days)
    Half-Life from Model Lake : 4.831E+005  hours   (2.013E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.19            27.1         1000       
   Water     43.9            900          1000       
   Soil      55.8            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 943 hr

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