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ChemSpider 2D Image | 3-acetyl-2-pentanone | C7H12O2

3-acetyl-2-pentanone

  • Molecular FormulaC7H12O2
  • Average mass128.169 Da
  • Monoisotopic mass128.083725 Da
  • ChemSpider ID66401

More details:

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

1540-34-7 [RN]
2,4-Pentanedione, 3-ethyl- [ACD/Index Name]
216-272-0 [EINECS]
3-acetyl-2-pentanone
3-Ethyl-2,4-pentandion [German] [ACD/IUPAC Name]
3-ETHYL-2,4-PENTANEDIONE [ACD/IUPAC Name]
3-Éthyl-2,4-pentanedione [French] [ACD/IUPAC Name]
3-ethylpentane-2,4-dione
MFCD00008764 [MDL number]
"2,4-PENTANEDIONE, 3-ETHYL-"
More...

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

282979_ALDRICH [DBID]
NSC73741 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 175.9±13.0 °C at 760 mmHg
Vapour Pressure: 1.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.2±3.0 kJ/mol
Flash Point: 60.2±16.8 °C
Index of Refraction: 1.412
Molar Refractivity: 34.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.22
ACD/LogD (pH 5.5): 1.32
ACD/BCF (pH 5.5): 5.94
ACD/KOC (pH 5.5): 124.56
ACD/LogD (pH 7.4): 1.32
ACD/BCF (pH 7.4): 5.93
ACD/KOC (pH 7.4): 124.51
Polar Surface Area: 34 Å2
Polarizability: 13.7±0.5 10-24cm3
Surface Tension: 27.7±3.0 dyne/cm
Molar Volume: 138.7±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) =  0.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  171.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -16.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  178.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.413e+004
       log Kow used: 0.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7605e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.88E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.695E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.96  (KowWin est)
  Log Kaw used:  -5.619  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.579
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7002
   Biowin2 (Non-Linear Model)     :   0.5702
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8710  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6184  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5663
   Biowin6 (MITI Non-Linear Model):   0.7069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3263
 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):  172 Pa (1.29 mm Hg)
  Log Koa (Koawin est  ): 6.579
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.74E-008 
       Octanol/air (Koa) model:  9.31E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.3E-007 
       Mackay model           :  1.4E-006 
       Octanol/air (Koa) model:  7.45E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.3561 E-12 cm3/molecule-sec
      Half-Life =     1.997 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.964 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.01E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.012
      Log Koc:  0.304 

 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: 0.96 (estimated)

 Volatilization from Water:
    Henry LC:  5.88E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.127E+004  hours   (469.7 days)
    Half-Life from Model Lake : 1.231E+005  hours   (5128 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.999           47.9         1000       
   Water     37.1            360          1000       
   Soil      61.9            720          1000       
   Sediment  0.0737          3.24e+003    0          
     Persistence Time: 520 hr

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