ChemSpider 2D Image | (R)-Acetoin | C4H8O2

(R)-Acetoin

  • Molecular FormulaC4H8O2
  • Average mass88.105 Da
  • Monoisotopic mass88.052429 Da
  • ChemSpider ID388445
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(3R)-3-Hydroxy-2-butanon [German] [ACD/IUPAC Name]
(3R)-3-Hydroxy-2-butanone [ACD/IUPAC Name]
(3R)-3-Hydroxy-2-butanone [French] [ACD/IUPAC Name]
(3R)-3-Hydroxybutan-2-one
(R)-Acetoin
2-Butanone, 3-hydroxy-, (3R)- [ACD/Index Name]
2-Butanone, 3-hydroxy-, (R)-
(-)-acetoin
(R)-2-acetoin
(R)-2-acetoin|(R)-3-hydroxy-2-butanone|(R)-3-hydroxybutan-2-one|(R)-dimethylketol|(3R)-3-hydroxybutan-2-one|(-)-acetoin|D-(-)-acetoin|levorotatory acetoin|(R)-acetylmethylcarbinol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C00810 [DBID]
CHEBI:15686 [DBID]
CHEBI:15687 [DBID]
ZINC00895238 [DBID]
ZINC00895240 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 145.4±8.0 °C at 760 mmHg
Vapour Pressure: 1.9±0.6 mmHg at 25°C
Enthalpy of Vaporization: 44.6±6.0 kJ/mol
Flash Point: 49.7±11.0 °C
Index of Refraction: 1.408
Molar Refractivity: 22.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.43
ACD/LogD (pH 5.5): -0.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 16.68
ACD/LogD (pH 7.4): -0.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 16.68
Polar Surface Area: 37 Å2
Polarizability: 8.8±0.5 10-24cm3
Surface Tension: 30.5±3.0 dyne/cm
Molar Volume: 89.6±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) =  -0.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  137.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -37.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  15 deg C
    BP  (exp database):  143 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8.333e+005
       log Kow used: -0.36 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4329e+005 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.783E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.36  (KowWin est)
  Log Kaw used:  -3.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.016
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8712
   Biowin2 (Non-Linear Model)     :   0.9185
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1420  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8278  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6791
   Biowin6 (MITI Non-Linear Model):   0.8531
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2520
 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):  240 Pa (1.8 mm Hg)
  Log Koa (Koawin est  ): 3.016
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.25E-008 
       Octanol/air (Koa) model:  2.55E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.51E-007 
       Mackay model           :  1E-006 
       Octanol/air (Koa) model:  2.04E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.8649 E-12 cm3/molecule-sec
      Half-Life =     1.824 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.885 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.26E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: -0.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      54.31  hours   (2.263 days)
    Half-Life from Model Lake :      671.2  hours   (27.97 days)

 Removal In Wastewater Treatment:
    Total removal:               2.41  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.57  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.15            24.9         1000       
   Water     47.5            360          1000       
   Soil      49.2            720          1000       
   Sediment  0.0873          3.24e+003    0          
     Persistence Time: 327 hr




                    

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