InChI=1/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,4-5,7-8,10H,1H2/t2-,4-,5+/m0/s1

Inherent Properties, Identifiers and References

ChemSpider ID:	4574467
Empirical Formula:	C₆H₈O₆
Molecular Weight:	176.1241
Nominal Mass:	176 Da
Average Mass:	176.1241 Da
Monoisotopic Mass:	176.032088 Da

Systematic Name:

(3S,5R)-5-[(1S)-1,2-dihydroxyethyl]-3-hydroxyfuran-2,4(3H,5H)-dione (non-preferred name)

SMILES:

O=C1[C@H](OC(=O)[C@H]1O)[C@@H](O)CO Copy

InChI:

InChI=1/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,4-5,7-8,10H,1H2/t2-,4-,5+/m0/s1 Copy

InChIKey:

PJBQWWHYTVYMLO-MDZRLIFHBR

Std. InChI:

InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,4-5,7-8,10H,1H2/t2-,4-,5+/m0/s1 Copy

Std. InChIKey:

PJBQWWHYTVYMLO-MDZRLIFHSA-N

Patents

Articles

Identifiers

Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB

ACD/LogP:	-3.26	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	6	#H bond donors:	3
#Freely Rotating Bonds:	5	Polar Surface Area:	71.06 Å²
Index of Refraction:	1.597	Molar Refractivity:	34.2 cm³
Molar Volume:	100.3 cm³	Polarizability:	13.56 10^-24cm³
Surface Tension:	98.6 dyne/cm	Density:	1.754 g/cm³
Flash Point:	241.8 °C	Enthalpy of Vaporization:	97.03 kJ/mol
Boiling Point:	561.6 °C at 760 mmHg	Vapour Pressure:	5.94E-15 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -1.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.28E-009  (Modified Grain method)
    Subcooled liquid VP: 6.69E-008 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: -1.99 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.224E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.99  (KowWin est)
  Log Kaw used:  -8.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.390
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3209
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4076  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1887  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1567
   Biowin6 (MITI Non-Linear Model):   0.9782
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9534
 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):  8.92E-006 Pa (6.69E-008 mm Hg)
  Log Koa (Koawin est  ): 6.390
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.336 
       Octanol/air (Koa) model:  6.03E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.924 
       Mackay model           :  0.964 
       Octanol/air (Koa) model:  4.82E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.8555 E-12 cm3/molecule-sec
      Half-Life =     0.268 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.220 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.944 (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: -1.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.618E+006  hours   (3.174E+005 days)
    Half-Life from Model Lake :  8.31E+007  hours   (3.463E+006 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       0.0507          6.44         1000       
   Water     34.8            208          1000       
   Soil      65.1            416          1000       
   Sediment  0.0603          1.87e+003    0          
     Persistence Time: 377 hr

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