ChemSpider 2D Image | (2R,3R,4S)-3-Hydroxy-2,3,4-trimethyl-5-oxotetrahydro-2-furancarboxylic acid | C8H12O5

(2R,3R,4S)-3-Hydroxy-2,3,4-trimethyl-5-oxotetrahydro-2-furancarboxylic acid

  • Molecular FormulaC8H12O5
  • Average mass188.178 Da
  • Monoisotopic mass188.068466 Da
  • ChemSpider ID30939
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(2R,3R,4S)-3-Hydroxy-2,3,4-trimethyl-5-oxotetrahydro-2-furancarbonsäure [German] [ACD/IUPAC Name]
(2R,3R,4S)-3-Hydroxy-2,3,4-trimethyl-5-oxotetrahydro-2-furancarboxylic acid [ACD/IUPAC Name]
Acide (2R,3R,4S)-3-hydroxy-2,3,4-triméthyl-5-oxotétrahydro-2-furanecarboxylique [French] [ACD/IUPAC Name]
(2R,3R,4S)-3-HYDROXY-2,3,4-TRIMETHYL-5-OXOOXOLANE-2-CARBOXYLIC ACID
26543-09-9 [RN]
2-Furancarboxylic acid, tetrahydro-3-hydroxy-2,3,4-trimethyl-5-oxo-, (2R-(2-α,3-β,4-α))-
2-Furoic acid, tetrahydro-3-hydroxy-2,3,4-trimethyl-5-oxo-, (2R,3R,4R)- (8CI)
L-Arabinaric acid, 2-deoxy-2-methyl-3,4-di-C-methyl-, 1,4-lactone (9CI)
Monocrotalic acid

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

Density: 1.3±0.1 g/cm3
Boiling Point: 401.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 75.4±6.0 kJ/mol
Flash Point: 166.7±22.2 °C
Index of Refraction: 1.499
Molar Refractivity: 41.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.45
ACD/LogD (pH 5.5): -3.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 84 Å2
Polarizability: 16.6±0.5 10-24cm3
Surface Tension: 48.7±3.0 dyne/cm
Molar Volume: 142.3±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) =  -0.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  354.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.77E-007  (Modified Grain method)
    Subcooled liquid VP: 3.92E-006 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):  4.353e+005
       log Kow used: -0.04 (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-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.62E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.144E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.04  (KowWin est)
  Log Kaw used:  -10.724  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.684
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5370
   Biowin2 (Non-Linear Model)     :   0.8338
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8639  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8839  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8261
   Biowin6 (MITI Non-Linear Model):   0.8023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3270
 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):  0.000523 Pa (3.92E-006 mm Hg)
  Log Koa (Koawin est  ): 10.684
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00574 
       Octanol/air (Koa) model:  0.0119 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.172 
       Mackay model           :  0.315 
       Octanol/air (Koa) model:  0.487 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.9740 E-12 cm3/molecule-sec
      Half-Life =     3.597 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    43.158 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.243 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -0.04 (estimated)

 Volatilization from Water:
    Henry LC:  4.62E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.738E+009  hours   (7.243E+007 days)
    Half-Life from Model Lake : 1.896E+010  hours   (7.902E+008 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       1.34e-005       86.3         1000       
   Water     38.5            360          1000       
   Soil      61.4            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 582 hr




                    

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