ChemSpider 2D Image | (2R)-[(2S,3R,4R)-3,4-Dihydroxy-5-oxotetrahydro-2-furanyl](hydroxy)acetic acid | C6H8O7

(2R)-[(2S,3R,4R)-3,4-Dihydroxy-5-oxotetrahydro-2-furanyl](hydroxy)acetic acid

  • Molecular FormulaC6H8O7
  • Average mass192.124 Da
  • Monoisotopic mass192.027008 Da
  • ChemSpider ID17462186
  • defined stereocentres - 3 of 4 defined stereocentres


More details:






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

(2R)-[(2S,3R,4R)-3,4-Dihydroxy-5-oxotetrahydro-2-furanyl](hydroxy)acetic acid [ACD/IUPAC Name]
(2R)-[(2S,3R,4R)-3,4-Dihydroxy-5-oxotetrahydro-2-furanyl](hydroxy)essigsäure [German] [ACD/IUPAC Name]
Acide (2R)-[(2S,3R,4R)-3,4-dihydroxy-5-oxotétrahydro-2-furanyl](hydroxy)acétique [French] [ACD/IUPAC Name]
1173894-80-8 [RN]
2-((2S,3R,4R)-3,4-dihydroxy-5-oxotetrahydrofuran-2-yl)-2-hydroxyacetic acid
2-[(2S,3R,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetic acid
80876-59-1 [RN]
D-SACCHARIC ACID 1,4-LACTONE
L-Idaric-1,4-lactone

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

    Density: 2.0±0.1 g/cm3
    Boiling Point: 537.6±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.2 mmHg at 25°C
    Enthalpy of Vaporization: 93.7±6.0 kJ/mol
    Flash Point: 230.1±16.1 °C
    Index of Refraction: 1.649
    Molar Refractivity: 35.7±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 4
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -1.87
    ACD/LogD (pH 5.5): -4.73
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -5.67
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 124 Å2
    Polarizability: 14.2±0.5 10-24cm3
    Surface Tension: 130.7±3.0 dyne/cm
    Molar Volume: 98.0±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) =  -2.03
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  421.20  (Adapted Stein & Brown method)
        Melting Pt (deg C):  158.63  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.98E-010  (Modified Grain method)
        Subcooled liquid VP: 6.96E-009 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: -2.03 (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 :   9.01E-010  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.534E-017 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -2.03  (KowWin est)
      Log Kaw used:  -7.434  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  5.404
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.3791
       Biowin2 (Non-Linear Model)     :   0.9998
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.7593  (days        )
       Biowin4 (Primary Survey Model) :   4.5734  (hours-days  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   1.1355
       Biowin6 (MITI Non-Linear Model):   0.9562
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  1.5455
     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):  9.28E-007 Pa (6.96E-009 mm Hg)
      Log Koa (Koawin est  ): 5.404
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  3.23 
           Octanol/air (Koa) model:  6.22E-008 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.992 
           Mackay model           :  0.996 
           Octanol/air (Koa) model:  4.98E-006 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  18.4407 E-12 cm3/molecule-sec
          Half-Life =     0.580 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     6.960 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.994 (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: -2.03 (estimated)
    
     Volatilization from Water:
        Henry LC:  9.01E-010 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 9.007E+005  hours   (3.753E+004 days)
        Half-Life from Model Lake : 9.826E+006  hours   (4.094E+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       3.09            13.9         1000       
       Water     30.2            55.9         1000       
       Soil      66.7            112          1000       
       Sediment  0.0388          503          0          
         Persistence Time: 99.8 hr
    
    
    
    
                        

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