ChemSpider 2D Image | L-Threofuranose | C4H8O4

L-Threofuranose

  • Molecular FormulaC4H8O4
  • Average mass120.104 Da
  • Monoisotopic mass120.042259 Da
  • ChemSpider ID16739668

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

L-Threofuranose
(3R,4S)-Tétrahydro-2,3,4-furanetriol [French] [ACD/IUPAC Name]
(3R,4S)-Tetrahydro-2,3,4-furantriol [ACD/IUPAC Name]
(3R,4S)-Tetrahydro-2,3,4-furantriol [German] [ACD/IUPAC Name]
2,3,4-Furantriol, tetrahydro-, (3R,4S)- [ACD/Index Name]
202-418-0 [EINECS]
95-44-3 [RN]
L-Threose
MFCD00043042 [MDL number]
threose [Wiki]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1721696 [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 290.6±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 61.5±6.0 kJ/mol
    Flash Point: 129.5±27.3 °C
    Index of Refraction: 1.619
    Molar Refractivity: 24.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -1.27
    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: 70 Å2
    Polarizability: 9.8±0.5 10-24cm3
    Surface Tension: 70.5±3.0 dyne/cm
    Molar Volume: 70.7±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) =  -2.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  265.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  57.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000209  (Modified Grain method)
    Subcooled liquid VP: 0.000416 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: -2.45 (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 :   4.12E-012  atm-m3/mole
   Group Method:   2.23E-017  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.303E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.45  (KowWin est)
  Log Kaw used:  -9.774  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.324
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8192
   Biowin2 (Non-Linear Model)     :   0.7733
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4050  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0531  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8968
   Biowin6 (MITI Non-Linear Model):   0.8596
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9755
 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):  0.0555 Pa (0.000416 mm Hg)
  Log Koa (Koawin est  ): 7.324
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.41E-005 
       Octanol/air (Koa) model:  5.18E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00195 
       Mackay model           :  0.00431 
       Octanol/air (Koa) model:  0.000414 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.6589 E-12 cm3/molecule-sec
      Half-Life =     0.211 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.534 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00313 (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: -2.45 (estimated)

 Volatilization from Water:
    Henry LC:  4.12E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.557E+008  hours   (6.489E+006 days)
    Half-Life from Model Lake : 1.699E+009  hours   (7.079E+007 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       0.000145        5.07         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

    Click to predict properties on the Chemicalize site


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