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7-[2-[(4,5,6-trihydroxyoxocan-3-yl)methoxy]ethyl]oxocane-3,4,5,6-tetrol

ChemSpider ID: 19214057
Molecular Formula: C₁₇H₃₂O₁₀
Monoisotopic mass: 396.199554 Da
Systematic name

7-[2-[(4,5,6-trihydroxyoxocan-3-yl)methoxy]ethyl]oxocane-3,4,5,6-tetrol
SMILES and InChIs

SMILES:

OC2COCC(CCOCC1COCCC(O)C(O)C1O)C(O)C(O)C2O Copied

Std. InChI:

InChI=1S/C17H32O10/c18-11-2-4-26-7-10(14(21)15(11)22)6-25-3-1-9-5-27-8-12(19)16(23)17(24)13(9)20/h9-24H,1-8H2 Copied

Std. InChIKey:

JKJLIQIEUJKEPR-UHFFFAOYSA-N Copied

ChemSpider Searches

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

ACD/LogP:	-3.055	# of Rule of 5 Violations:	2
ACD/LogD (pH 5.5):	-3.06	ACD/LogD (pH 7.4):	-3.06
ACD/BCF (pH 5.5):	1.00	ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 5.5):	1.00	ACD/KOC (pH 7.4):	1.00
#H bond acceptors:	10	#H bond donors:	7
#Freely Rotating Bonds:	12	Polar Surface Area:	169.3 Å²
Index of Refraction:	1.572	Molar Refractivity:	92.625 cm³
Molar Volume:	281.318 cm³	Polarizability:	36.719 10^-24cm³
Surface Tension:	56.9500007629395 dyne/cm	Density:	1.409 g/cm³
Flash Point:	318.185 °C	Enthalpy of Vaporization:	102.835 kJ/mol
Boiling Point:	602.507 °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) =  -4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  610.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.48E-018  (Modified Grain method)
    Subcooled liquid VP: 3.94E-015 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: -4.03 (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 :   1.01E-020  atm-m3/mole
   Group Method:   1.62E-042  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.945E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.03  (KowWin est)
  Log Kaw used:  -18.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.354
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6278
   Biowin2 (Non-Linear Model)     :   0.0062
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4169  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1527  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0240
   Biowin6 (MITI Non-Linear Model):   0.2879
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8266
 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):  5.25E-013 Pa (3.94E-015 mm Hg)
  Log Koa (Koawin est  ): 14.354
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.71E+006 
       Octanol/air (Koa) model:  55.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 138.2603 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.928 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: -4.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.154E+017  hours   (4.809E+015 days)
    Half-Life from Model Lake : 1.259E+018  hours   (5.246E+016 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       0.000146        1.86         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr