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Search term: 1123-19-9 (Found by approved synonym)
ChemSpider 2D Image | 3-ACETYL-3-METHYLOXOLAN-2-ONE | C7H10O3

3-ACETYL-3-METHYLOXOLAN-2-ONE

  • Molecular FormulaC7H10O3
  • Average mass142.152 Da
  • Monoisotopic mass142.062988 Da
  • ChemSpider ID71475

More details:

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

1123-19-9 [RN]
2(3H)-Furanone, 3-acetyldihydro-3-methyl- [ACD/Index Name]
3-Acetyl-3-methyldihydro-2(3H)-furanon [German] [ACD/IUPAC Name]
3-Acetyl-3-methyldihydro-2(3H)-furanone [ACD/IUPAC Name]
3-Acétyl-3-méthyldihydro-2(3H)-furanone [French] [ACD/IUPAC Name]
3-ACETYL-3-METHYLOXOLAN-2-ONE
3-Acetyldihydro-3-methyl-2(3H)-furanone
α-ACETYL-α-METHYL-γ-BUTYROLACTONE
??-ACETYL-??-METHYL-γ-BUTYROLACTONE
?-Acetyl-?-methyl-?-butyrolactone
More...

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

116343_ALDRICH [DBID]
MFCD00005395 [DBID]
NSC102767 [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: 273.1±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.1±3.0 kJ/mol
Flash Point: 119.8±25.4 °C
Index of Refraction: 1.452
Molar Refractivity: 34.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.73
ACD/LogD (pH 5.5): -0.52
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.34
ACD/LogD (pH 7.4): -0.52
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 12.34
Polar Surface Area: 43 Å2
Polarizability: 13.5±0.5 10-24cm3
Surface Tension: 35.7±3.0 dyne/cm
Molar Volume: 125.9±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) =  -0.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  255.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  32.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0169  (Modified Grain method)
    Subcooled liquid VP: 0.0198 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):  5.784e+005
       log Kow used: -0.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4218e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.17E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.465E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.99  (KowWin est)
  Log Kaw used:  -5.426  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.436
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6769
   Biowin2 (Non-Linear Model)     :   0.9475
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7906  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6959  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8586
   Biowin6 (MITI Non-Linear Model):   0.9316
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1174
 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):  2.64 Pa (0.0198 mm Hg)
  Log Koa (Koawin est  ): 4.436
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14E-006 
       Octanol/air (Koa) model:  6.7E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.1E-005 
       Mackay model           :  9.09E-005 
       Octanol/air (Koa) model:  5.36E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.6762 E-12 cm3/molecule-sec
      Half-Life =     2.287 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.448 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.6E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -0.99 (estimated)

 Volatilization from Water:
    Henry LC:  9.17E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7614  hours   (317.2 days)
    Half-Life from Model Lake : 8.316E+004  hours   (3465 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.49            54.9         1000       
   Water     41.7            360          1000       
   Soil      56.8            720          1000       
   Sediment  0.0763          3.24e+003    0          
     Persistence Time: 476 hr

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