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ChemSpider 2D Image | (2R,3R)-(-)-2,3-Butanediol | C4H10O2

(2R,3R)-(-)-2,3-Butanediol

  • Molecular FormulaC4H10O2
  • Average mass90.121 Da
  • Monoisotopic mass90.068077 Da
  • ChemSpider ID196452
  • defined stereocentres - 2 of 2 defined stereocentres


More details:



Featured data source



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

(2R,3R)-(-)-2,3-Butanediol
(-)-(2R,3R)-Butanediol
(-)-2,3-Butanediol
(2R,3R)-(−)-2,3-Butanediol
(2R,3R)-2,3-Butandiol [German] [ACD/IUPAC Name]
(2R,3R)-2,3-Butanediol [ACD/IUPAC Name]
(2R,3R)-2,3-Butanediol [French] [ACD/IUPAC Name]
(2R,3R)-2,3-Dihydroxybutane
(2r,3r)-butan-2,3-diol
(2R,3R)-butane-2,3-diol
More...

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

6510BGK6C5 [DBID]
UNII:6510BGK6C5 [DBID]
18938_FLUKA [DBID]
237620_ALDRICH [DBID]
237639_ALDRICH [DBID]
C03044 [DBID]
CHEBI:16982 [DBID]
NSC15829 [DBID]
UNII-45427ZB5IJ [DBID]
UNII-6510BGK6C5 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      1544 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 30 C; End T: 250 C; Start time: 1 min; CAS no: 24347588; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tanaka, T.; Yamauchi, T.; Katsumata, R.; Kiuchi, K., Comparison of volatile components in commercial Itohiki-Natto by solid phase microextraction and gas chromatography, Nippon Shokuhin Kagaku Kogaku Kaishi, 50(6), 2003, 278-285.) NIST Spectra nist ri
      1547 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 30 C; End T: 250 C; Start time: 1 min; CAS no: 24347588; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tanaka, T.; Yamauchi, T.; Katsumata, R.; Kiuchi, K., Comparison of volatile components in commercial Itohiki-Natto by solid phase microextraction and gas chromatography, Nippon Shokuhin Kagaku Kogaku Kaishi, 50(6), 2003, 278-285.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 180.7±0.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.7 mmHg at 25°C
Enthalpy of Vaporization: 48.5±6.0 kJ/mol
Flash Point: 85.0±0.0 °C
Index of Refraction: 1.435
Molar Refractivity: 23.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.99
ACD/LogD (pH 5.5): -0.73
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.52
ACD/LogD (pH 7.4): -0.73
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.52
Polar Surface Area: 40 Å2
Polarizability: 9.3±0.5 10-24cm3
Surface Tension: 34.9±3.0 dyne/cm
Molar Volume: 90.3±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
    Log Kow (Exper. database match) =  -0.92
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  156.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -34.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.172  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  7.6 deg C
    BP  (exp database):  77.3-77.4 @ 10 mm Hg deg C
    VP  (exp database):  5.50E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.593e+005
       log Kow used: -0.92 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L (20 deg C)
        Exper. Ref:  RIDDICK,JA ET AL. (1986)
     Water Sol (Exper. database match) =  1e+006 mg/L (20 deg C)
        Exper. Ref:  RIDDICK,JA ET AL. (1984)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  RIDDICK,JA ET AL. (1986)
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  RIDDICK,JA ET AL. (1984)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.30E-007  atm-m3/mole
   Group Method:   3.08E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.686E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.92  (exp database)
  Log Kaw used:  -5.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.107
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0221
   Biowin2 (Non-Linear Model)     :   0.9814
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3200  (days-weeks  )
   Biowin4 (Primary Survey Model) :   3.9766  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6658
   Biowin6 (MITI Non-Linear Model):   0.8546
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6108
 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):  73.3 Pa (0.55 mm Hg)
  Log Koa (Koawin est  ): 4.107
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.09E-008 
       Octanol/air (Koa) model:  3.14E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.48E-006 
       Mackay model           :  3.27E-006 
       Octanol/air (Koa) model:  2.51E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.3180 E-12 cm3/molecule-sec
      Half-Life =     0.618 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.411 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.38E-006 (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: -0.92 (expkow database)

 Volatilization from Water:
    Henry LC:  2.3E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2418  hours   (100.7 days)
    Half-Life from Model Lake : 2.645E+004  hours   (1102 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       1.99            14.8         1000       
   Water     41.3            208          1000       
   Soil      56.7            416          1000       
   Sediment  0.0715          1.87e+003    0          
     Persistence Time: 259 hr




                    

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