ChemSpider 2D Image | (2R,4S)-2-methyltetrahydrofuran-2,3,3,4-tetrol | C5H10O5

(2R,4S)-2-methyltetrahydrofuran-2,3,3,4-tetrol

  • Molecular FormulaC5H10O5
  • Average mass150.130 Da
  • Monoisotopic mass150.052826 Da
  • ChemSpider ID395434

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2R,4S)-2-METHYL-2,3,3,4-TETRAHYDROXYTETRAHYDROFURAN
(2R,4S)-2-Méthyldihydro-2,3,3,4(2H)-furanetétrol [French] [ACD/IUPAC Name]
(2R,4S)-2-Methyldihydro-2,3,3,4(2H)-furantetrol [ACD/IUPAC Name]
(2R,4S)-2-Methyldihydro-2,3,3,4(2H)-furantetrol [German] [ACD/IUPAC Name]
(2R,4S)-2-methyltetrahydrofuran-2,3,3,4-tetrol
791810-94-1 [RN]
(R)-THMF
(R)-THMF|AI-2 (salmonella)|autoinducer 2 (salmonella)
(2R,4S)-2-methyldihydrofuran-2,3,3,4(2H)-tetraol
(2R,4S)-2-methyldihydrofuran-2,3,3,4(2H)-tetrol
More...

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

LI7 [DBID]
  • Miscellaneous

    • Chemical Class:

      A tetrahydroxytetrahydrofuran in which the hydroxy groups are located at positions 2, 3, 4, and 4 and which is substituted by a methyl group at position 2 (the 2<stereo>R</stereo>,4<stereo>S</stereo> diastereoisomer). ChEBI CHEBI:44800
      A tetrahydroxytetrahydrofuran in which the hydroxy groups are located at positions 2, 3, 4, and 4 and which is substituted by a methyl group at position 2 (the 2R,4S ; diastereoisomer). ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:44800
      A tetrahydroxytetrahydrofuran in which the hydroxy groups are located at positions 2, 3, 4, and 4 and which is substituted by a methyl group at position 2 (the 2R,4S diastereoisomer). ChEBI CHEBI:44800

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

Density: 1.8±0.1 g/cm3
Boiling Point: 274.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 59.6±6.0 kJ/mol
Flash Point: 119.9±27.3 °C
Index of Refraction: 1.652
Molar Refractivity: 30.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.21
ACD/LogD (pH 5.5): -1.72
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.76
ACD/LogD (pH 7.4): -1.72
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.76
Polar Surface Area: 90 Å2
Polarizability: 12.3±0.5 10-24cm3
Surface Tension: 89.1±3.0 dyne/cm
Molar Volume: 84.6±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) =  1.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  296.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-005  (Modified Grain method)
    Subcooled liquid VP: 5.01E-005 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):  9393
       log Kow used: 1.06 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.313E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.06  (KowWin est)
  Log Kaw used:  -11.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.147
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1196
   Biowin2 (Non-Linear Model)     :   0.0075
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5945  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4440  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5959
   Biowin6 (MITI Non-Linear Model):   0.5032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1170
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00668 Pa (5.01E-005 mm Hg)
  Log Koa (Koawin est  ): 12.147
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000449 
       Octanol/air (Koa) model:  0.344 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.016 
       Mackay model           :  0.0347 
       Octanol/air (Koa) model:  0.965 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.8323 E-12 cm3/molecule-sec
      Half-Life =     0.414 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.969 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0253 (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 = 0.118 (BCF = 1.311)
       log Kow used: 1.06 (estimated)

 Volatilization from Water:
    Henry LC:  2E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.587E+009  hours   (1.495E+008 days)
    Half-Life from Model Lake : 3.913E+010  hours   (1.63E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       2.6e-006        9.94         1000       
   Water     39.9            900          1000       
   Soil      60              1.8e+003     1000       
   Sediment  0.0854          8.1e+003     0          
     Persistence Time: 1.07e+003 hr

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