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ChemSpider 2D Image | Gamma-Hydroxybutyric acid | C4H8O3

γ-Hydroxybutyric acid

  • Molecular FormulaC4H8O3
  • Average mass104.104 Da
  • Monoisotopic mass104.047340 Da
  • ChemSpider ID9984

More details:



Featured data source



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

γ-Hydroxybutyric acid [Wiki]
30IW36W5B2
4-hydroxy-butanoic acid
4-Hydroxybutanoic acid [ACD/IUPAC Name]
4-Hydroxybutansäure [German] [ACD/IUPAC Name]
4-hydroxybutyric acid
591-81-1 [RN]
Acide 4-hydroxybutanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 4-hydroxy- [ACD/Index Name]
Butyric acid, 4-hydroxy-
More...

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

AIDS156012 [DBID]
AIDS-156012 [DBID]
BRN 1720582 [DBID]
C00989 [DBID]
CHEBI:30830 [DBID]
EB 27 [DBID]
LMFA01050006 [DBID]
NSC84223 [DBID]
NSC84223 (SODIUM SALT) [DBID]
PDSP1_000342 [DBID]
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 295.6±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 62.1±6.0 kJ/mol
Flash Point: 146.8±19.1 °C
Index of Refraction: 1.459
Molar Refractivity: 23.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.70
ACD/LogD (pH 5.5): -1.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.31
ACD/LogD (pH 7.4): -3.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 58 Å2
Polarizability: 9.4±0.5 10-24cm3
Surface Tension: 49.4±3.0 dyne/cm
Molar Volume: 86.7±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) =  -0.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  240.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  45.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00369  (Modified Grain method)
    Subcooled liquid VP: 0.00569 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -0.40 (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:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.53E-011  atm-m3/mole
   Group Method:   6.74E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.055E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.40  (KowWin est)
  Log Kaw used:  -8.841  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.441
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9294
   Biowin2 (Non-Linear Model)     :   0.9641
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4937  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2126  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8930
   Biowin6 (MITI Non-Linear Model):   0.9501
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2336
 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):  0.759 Pa (0.00569 mm Hg)
  Log Koa (Koawin est  ): 8.441
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.95E-006 
       Octanol/air (Koa) model:  6.78E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000143 
       Mackay model           :  0.000316 
       Octanol/air (Koa) model:  0.00539 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.9555 E-12 cm3/molecule-sec
      Half-Life =     1.538 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.453 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00023 (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: -0.40 (estimated)

 Volatilization from Water:
    Henry LC:  6.74E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 8.863E+007  hours   (3.693E+006 days)
    Half-Life from Model Lake : 9.669E+008  hours   (4.029E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000237        36.9         1000       
   Water     34.3            208          1000       
   Soil      65.6            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 388 hr




                    

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