ChemSpider 2D Image | Acetolactone | C2H2O2

Acetolactone

  • Molecular FormulaC2H2O2
  • Average mass58.036 Da
  • Monoisotopic mass58.005478 Da
  • ChemSpider ID393042

More details:






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

2-Oxiranon [German] [ACD/IUPAC Name]
2-Oxiranone [ACD/Index Name] [ACD/IUPAC Name]
2-Oxiranone [French] [ACD/IUPAC Name]
42879-41-4 [RN]
Acetolactone [Wiki]
1,2-Ethanediol [ACD/Index Name]
Acetic acid [ACD/Index Name] [ACD/IUPAC Name] [Wiki]
EDO
Oxiran-2-one
Oxymethylenketon
More...

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

NSC 132953 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 18.6±23.0 °C at 760 mmHg
Vapour Pressure: 963.8±0.0 mmHg at 25°C
Enthalpy of Vaporization: 26.6±3.0 kJ/mol
Flash Point: -36.7±20.0 °C
Index of Refraction: 1.450
Molar Refractivity: 11.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.83
ACD/LogD (pH 5.5): -0.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.97
ACD/LogD (pH 7.4): -0.49
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 12.97
Polar Surface Area: 30 Å2
Polarizability: 4.3±0.5 10-24cm3
Surface Tension: 45.5±3.0 dyne/cm
Molar Volume: 40.8±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) =  -1.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  129.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -63.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  10.4  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -1.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8107e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.12E-004  atm-m3/mole
   Group Method:   1.69E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.942E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.29  (KowWin est)
  Log Kaw used:  -1.774  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  0.484
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8941
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2111  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9930  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9029
   Biowin6 (MITI Non-Linear Model):   0.9716
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8879
 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):  1.29E+003 Pa (9.67 mm Hg)
  Log Koa (Koawin est  ): 0.484
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.33E-009 
       Octanol/air (Koa) model:  7.48E-013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.4E-008 
       Mackay model           :  1.86E-007 
       Octanol/air (Koa) model:  5.99E-011 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0093 E-12 cm3/molecule-sec
      Half-Life =  1154.416 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.35E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.097
      Log Koc:  0.322 

 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: -1.29 (estimated)

 Volatilization from Water:
    Henry LC:  0.000412 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1.86  hours
    Half-Life from Model Lake :      84.17  hours   (3.507 days)

 Removal In Wastewater Treatment:
    Total removal:              17.23  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.52  percent
    Total to Air:               15.63  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       35.1            2.77e+004    1000       
   Water     42.5            360          1000       
   Soil      22.3            720          1000       
   Sediment  0.0777          3.24e+003    0          
     Persistence Time: 201 hr




                    

Click to predict properties on the Chemicalize site






Advertisement