ChemSpider 2D Image | Kethoxal | C6H12O4

Kethoxal

  • Molecular FormulaC6H12O4
  • Average mass148.157 Da
  • Monoisotopic mass148.073563 Da
  • ChemSpider ID31346

More details:

Featured data source
The Merck Index Online

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

1,1-dihydroxy-3-ethoxy-2-butanone
27762-78-3 [RN]
2-Butanone, 3-ethoxy-1,1-dihydroxy- [ACD/Index Name]
3-Ethoxy-1,1-dihydroxy-2-butanon [German] [ACD/IUPAC Name]
3-Ethoxy-1,1-dihydroxy-2-butanone [ACD/IUPAC Name]
3-Éthoxy-1,1-dihydroxy-2-butanone [French] [ACD/IUPAC Name]
3-Ethoxy-1,1-dihydroxybutan-2-one
E00MDP82S4
Kethoxal [INN] [Wiki]
ketoxal [Spanish] [INN]
More...

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

2749 [DBID]
CHEBI:59052 [DBID]
8677948 [DBID]
CCRIS 5167 [DBID]
U 2032 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 247.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 56.3±6.0 kJ/mol
Flash Point: 99.5±16.7 °C
Index of Refraction: 1.458
Molar Refractivity: 34.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.02
ACD/LogD (pH 5.5): 0.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 25.33
ACD/LogD (pH 7.4): 0.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 25.31
Polar Surface Area: 67 Å2
Polarizability: 13.7±0.5 10-24cm3
Surface Tension: 42.5±3.0 dyne/cm
Molar Volume: 126.8±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) =  0.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  254.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  41.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  145 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.397e+004
       log Kow used: 0.60 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+005 mg/L ( deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  100000.00
       Exper. Ref:  MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.13E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.147E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.60  (KowWin est)
  Log Kaw used:  -5.773  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.373
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6539
   Biowin2 (Non-Linear Model)     :   0.3226
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1605  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8609  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6617
   Biowin6 (MITI Non-Linear Model):   0.7776
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0124
 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):  168 Pa (1.26 mm Hg)
  Log Koa (Koawin est  ): 6.373
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.79E-008 
       Octanol/air (Koa) model:  5.79E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.45E-007 
       Mackay model           :  1.43E-006 
       Octanol/air (Koa) model:  4.64E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.6831 E-12 cm3/molecule-sec
      Half-Life =     0.318 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.811 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.04E-006 (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: 0.60 (estimated)

 Volatilization from Water:
    Henry LC:  4.13E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.726E+004  hours   (719 days)
    Half-Life from Model Lake : 1.884E+005  hours   (7848 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.487           7.62         1000       
   Water     41.4            360          1000       
   Soil      58              720          1000       
   Sediment  0.0787          3.24e+003    0          
     Persistence Time: 442 hr

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