ChemSpider 2D Image | 2-Methyl-5-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]-3-furoic acid | C10H14O7

2-Methyl-5-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]-3-furoic acid

  • Molecular FormulaC10H14O7
  • Average mass246.214 Da
  • Monoisotopic mass246.073959 Da
  • ChemSpider ID5472977

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

2-Methyl-5-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]-3-furoesäure [German] [ACD/IUPAC Name]
2-Methyl-5-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]-3-furoic acid [ACD/IUPAC Name]
Acide 2-méthyl-5-[(1R,2S,3R)-1,2,3,4-tétrahydroxybutyl]-3-furoïque [French] [ACD/IUPAC Name]
D-xylo-Octa-1,3-dienitol, 1,4-anhydro-2-carboxy-2,3-dideoxy-1-C-methyl- [ACD/Index Name]
2-methyl-5-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]furan-3-carboxylic acid
MFCD09863557 [MDL number]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 584.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.8±3.0 kJ/mol
Flash Point: 307.0±30.1 °C
Index of Refraction: 1.614
Molar Refractivity: 55.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: -1.72
ACD/LogD (pH 5.5): -2.42
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 131 Å2
Polarizability: 21.9±0.5 10-24cm3
Surface Tension: 82.6±3.0 dyne/cm
Molar Volume: 158.4±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) =  -0.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-011  (Modified Grain method)
    Subcooled liquid VP: 9.33E-010 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):  9.315e+004
       log Kow used: -0.67 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.3e+004 mg/L (21 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  13000.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.51E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.295E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.67  (KowWin est)
  Log Kaw used:  -13.647  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.977
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4968
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3080  (days-weeks  )
   Biowin4 (Primary Survey Model) :   3.9495  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9892
   Biowin6 (MITI Non-Linear Model):   0.9426
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8929
 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):  1.24E-007 Pa (9.33E-010 mm Hg)
  Log Koa (Koawin est  ): 12.977
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  24.1 
       Octanol/air (Koa) model:  2.33 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.2670 E-12 cm3/molecule-sec
      Half-Life =     0.161 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.937 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (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: -0.67 (estimated)

 Volatilization from Water:
    Henry LC:  5.51E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.667E+012  hours   (6.947E+010 days)
    Half-Life from Model Lake : 1.819E+013  hours   (7.579E+011 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       2.33e-005       3.87         1000       
   Water     34.4            208          1000       
   Soil      65.6            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

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