ChemSpider 2D Image | (R)-gamma-Carboxy-gamma-butyrolactone | C5H6O4

(R)-γ-Carboxy-γ-butyrolactone

  • Molecular FormulaC5H6O4
  • Average mass130.099 Da
  • Monoisotopic mass130.026611 Da
  • ChemSpider ID94370

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R)-5-Oxotetrahydro-2-furancarbonsäure [German] [ACD/IUPAC Name]
(2R)-5-Oxotetrahydro-2-furancarboxylic acid [ACD/IUPAC Name]
(2R)-5-Oxotetrahydrofuran-2-carboxylic acid
(2R)-Tetrahydro-5-oxo-2-furancarboxylic acid
(R)-(-)-5-Oxo-2-tetrahydrofurancarboxylic acid
(R)-5-Oxotetrahydro-2-furancarboxylic acid
(R)-5-Oxotetrahydrofuran-2-carboxylic acid
(R)-γ-Carboxy-γ-butyrolactone
2-Furancarboxylic acid, tetrahydro-5-oxo-, (2R)- [ACD/Index Name]
53558-93-3 [RN]
More...

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

1424499 [DBID]
MFCD00011567 [DBID]
310476_ALDRICH [DBID]
75946_FLUKA [DBID]
CCRIS 4693 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 384.2±0.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 69.5±6.0 kJ/mol
    Flash Point: 184.6±20.3 °C
    Index of Refraction: 1.506
    Molar Refractivity: 26.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -1.40
    ACD/LogD (pH 5.5): -3.31
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -4.58
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 64 Å2
    Polarizability: 10.4±0.5 10-24cm3
    Surface Tension: 59.9±3.0 dyne/cm
    Molar Volume: 88.5±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) =  -1.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  298.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  77.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000671  (Modified Grain method)
    Subcooled liquid VP: 0.0021 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: -1.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.5082e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.40E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.149E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.13  (KowWin est)
  Log Kaw used:  -6.656  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.526
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9325
   Biowin2 (Non-Linear Model)     :   0.9972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4165  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2746  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9019
   Biowin6 (MITI Non-Linear Model):   0.9367
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9941
 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):  0.28 Pa (0.0021 mm Hg)
  Log Koa (Koawin est  ): 5.526
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07E-005 
       Octanol/air (Koa) model:  8.24E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000387 
       Mackay model           :  0.000856 
       Octanol/air (Koa) model:  6.59E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.4849 E-12 cm3/molecule-sec
      Half-Life =     3.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    36.831 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000622 (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: -1.13 (estimated)

 Volatilization from Water:
    Henry LC:  5.4E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.237E+005  hours   (5153 days)
    Half-Life from Model Lake : 1.349E+006  hours   (5.622E+004 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       0.186           73.7         1000       
   Water     34.6            208          1000       
   Soil      65.1            416          1000       
   Sediment  0.0599          1.87e+003    0          
     Persistence Time: 382 hr

    Click to predict properties on the Chemicalize site


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