ChemSpider 2D Image | 3-Hydroxybutyrolactone | C4H6O3

3-Hydroxybutyrolactone

  • Molecular FormulaC4H6O3
  • Average mass102.089 Da
  • Monoisotopic mass102.031693 Da
  • ChemSpider ID86345

More details:






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

2(3H)-Furanone, dihydro-4-hydroxy- [ACD/Index Name]
3-Hydroxybutyrolactone
3-HYDROXYBUTYROLACTONE, (3S)-
4-Hydroxydihydro-2(3H)-furanon [German] [ACD/IUPAC Name]
4-Hydroxydihydro-2(3H)-furanone [ACD/IUPAC Name]
4-Hydroxydihydro-2(3H)-furanone [French] [ACD/IUPAC Name]
4-hydroxydihydro-2(3H)-furanone|β-HYDROXY-γ-BUTYROLACTONE
4-Hydroxydihydrofuran-2(3H)-one
4-HYDROXYDIHYDROFURAN-2-ONE
5469-16-9 [RN]
More...

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

0M94O5FN60 [DBID]
UNII:0M94O5FN60 [DBID]
AI3-05623 [DBID]
MFCD00211247 [DBID]
NSC 26907 [DBID]
NSC26907 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      26-37 Alfa Aesar L20257
      36/38 Alfa Aesar L20257
      H315-H319 Alfa Aesar L20257
      P280-P305+P351+P338-P362-P321-P332+P313-P337+P313 Alfa Aesar L20257
      Warning Alfa Aesar L20257
      WARNING: Irritates skin and eyes Alfa Aesar L20257
  • Gas Chromatography
    • Retention Index (Kovats):

      1013 (estimated with error: 89) NIST Spectra mainlib_190037
    • Retention Index (Normal Alkane):

      2457 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50C(1min) =>2.5C/min =>100C =>2C/min =>180C =>15C/min =>220C; CAS no: 5469169; Active phase: BP-20; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Pontes, M.; Marques, J.C.; Camara, J.S., Screening of volatile composition from Portuguese multifloral honeys using headspace solid-phase microextraction-gas chromatography-quadrupole mass spectrometry, Talanta, 74, 2007, 91-103.) NIST Spectra nist ri

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

Density: 1.4±0.1 g/cm3
Boiling Point: 310.3±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 63.9±6.0 kJ/mol
Flash Point: 157.0±18.7 °C
Index of Refraction: 1.506
Molar Refractivity: 21.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.86
ACD/LogD (pH 5.5): -1.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.98
ACD/LogD (pH 7.4): -1.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.98
Polar Surface Area: 47 Å2
Polarizability: 8.6±0.5 10-24cm3
Surface Tension: 56.7±3.0 dyne/cm
Molar Volume: 73.2±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) =  -1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  238.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  4.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00699  (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: -1.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.75E-009  atm-m3/mole
   Group Method:   3.46E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.390E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.84  (KowWin est)
  Log Kaw used:  -6.814  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.974
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0319
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2737  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0589  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9652
   Biowin6 (MITI Non-Linear Model):   0.9668
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9401
 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):  0.881 Pa (0.00661 mm Hg)
  Log Koa (Koawin est  ): 4.974
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.4E-006 
       Octanol/air (Koa) model:  2.31E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000123 
       Mackay model           :  0.000272 
       Octanol/air (Koa) model:  1.85E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.1188 E-12 cm3/molecule-sec
      Half-Life =     1.317 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.809 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000198 (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: -1.84 (estimated)

 Volatilization from Water:
    Henry LC:  3.46E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  1.71E+006  hours   (7.124E+004 days)
    Half-Life from Model Lake : 1.865E+007  hours   (7.772E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.0122          31.6         1000       
   Water     34.5            208          1000       
   Soil      65.4            416          1000       
   Sediment  0.0597          1.87e+003    0          
     Persistence Time: 387 hr




                    

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