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- 6 of 6 defined stereocentres

(2S,3R,4R,5S)-3-(Hydroxymethyl)-5-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydro-2,3,4-furantriol (non-preferred name)

ChemSpider ID: 10250407
Molecular Formula: C₈H₁₆O₈
Monoisotopic mass: 240.084518 Da
Systematic name

(2S,3R,4R,5S)-3-(Hydroxymethyl)-5-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydro-2,3,4-furantriol (non-preferred name)
SMILES and InChIs

SMILES:

OC[C@@]1(O)[C@H](O)[C@@H](O[C@@H]1O)[C@H](O)[C@H](O)CO Copied

Std. InChI:

InChI=1S/C8H16O8/c9-1-3(11)4(12)5-6(13)8(15,2-10)7(14)16-5/h3-7,9-15H,1-2H2/t3-,4-,5+,6-,7+,8-/m1/s1 Copied

Std. InChIKey:

LMVBPXAXTRBJGJ-SNZVZIACSA-N Copied

ChemSpider Searches

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	-2.193	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	-2.19	ACD/LogD (pH 7.4):	-2.19
ACD/BCF (pH 5.5):	1.00	ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 5.5):	1.53	ACD/KOC (pH 7.4):	1.53
#H bond acceptors:	8	#H bond donors:	7
#Freely Rotating Bonds:	11	Polar Surface Area:	150.84 Å²
Index of Refraction:	1.667	Molar Refractivity:	49.386 cm³
Molar Volume:	132.726 cm³	Polarizability:	19.578 10^-24cm³
Surface Tension:	127.914001464844 dyne/cm	Density:	1.81 g/cm³
Flash Point:	352.957 °C	Enthalpy of Vaporization:	111.193 kJ/mol
Boiling Point:	660.003 °C at 760 mmHg	Vapour Pressure:	0 mmHg at 25°C

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -3.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.72E-012  (Modified Grain method)
    Subcooled liquid VP: 2.95E-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):  1e+006
       log Kow used: -3.95 (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 :   2.29E-017  atm-m3/mole
   Group Method:   4.55E-036  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.492E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.95  (KowWin est)
  Log Kaw used:  -15.029  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.079
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0543
   Biowin2 (Non-Linear Model)     :   0.7599
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4074  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1147  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0683
   Biowin6 (MITI Non-Linear Model):   0.8983
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8798
 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):  3.93E-008 Pa (2.95E-010 mm Hg)
  Log Koa (Koawin est  ): 11.079
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  76.3 
       Octanol/air (Koa) model:  0.0294 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.702 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 170.4689 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.753 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (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: -3.95 (estimated)

 Volatilization from Water:
    Henry LC:  2.29E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.963E+013  hours   (1.651E+012 days)
    Half-Life from Model Lake : 4.323E+014  hours   (1.801E+013 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       3.16e-006       1.51         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr