InChI=1/C17H32O10/c1-20-17-16-15(14(19)13(12-18)27-17)25-10-8-23-6-4-21-2-3-22-5-7-24-9-11-26-16/h13-19H,2-12H2,1H3

Inherent Properties, Identifiers and References

ChemSpider ID:	280223
Empirical Formula:	C₁₇H₃₂O₁₀
Molecular Weight:	396.43
Nominal Mass:	396 Da
Average Mass:	396.43 Da
Monoisotopic Mass:	396.199547 Da

Systematic Name:

19-(hydroxymethyl)-17-methoxytetradecahydro-17H-pyrano[3,4-b][1,4,7,10,13,16]hexaoxacyclooctadecin-20-ol (non-preferred name)

SMILES:

O1CCOCCOCCOCCOC2C(OCC1)C(OC)OC(CO)C2O Copy

InChI:

InChI=1/C17H32O10/c1-20-17-16-15(14(19)13(12-18)27-17)25-10-8-23-6-4-21-2-3-22-5-7-24-9-11-26-16/h13-19H,2-12H2,1H3 Copy

InChIKey:

OMKZGHVBOKWIDZ-UHFFFAOYAL

Std. InChI:

InChI=1S/C17H32O10/c1-20-17-16-15(14(19)13(12-18)27-17)25-10-8-23-6-4-21-2-3-22-5-7-24-9-11-26-16/h13-19H,2-12H2,1H3 Copy

Std. InChIKey:

OMKZGHVBOKWIDZ-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

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

ACD/LogP:	0.10	# of Rule of 5 Violations:	1
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:	10	#H bond donors:	2
#Freely Rotating Bonds:	4	Polar Surface Area:	92.3 Å²
Index of Refraction:	1.5	Molar Refractivity:	93.56 cm³
Molar Volume:	317.7 cm³	Polarizability:	37.09 10^-24cm³
Surface Tension:	48.4 dyne/cm	Density:	1.24 g/cm³
Flash Point:	312 °C	Enthalpy of Vaporization:	101.37 kJ/mol
Boiling Point:	592.3 °C at 760 mmHg	Vapour Pressure:	1.7E-16 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.63E-013  (Modified Grain method)
    Subcooled liquid VP: 3.14E-011 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):  3.624e+005
       log Kow used: -2.40 (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 :   4.11E-023  atm-m3/mole
   Group Method:   9.30E-032  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.225E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.40  (KowWin est)
  Log Kaw used:  -20.775  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.375
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.9026
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5737  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4568  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1761
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0129
 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):  4.19E-009 Pa (3.14E-011 mm Hg)
  Log Koa (Koawin est  ): 18.375
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  717 
       Octanol/air (Koa) model:  5.82E+005 
   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 = 147.9256 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.868 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: -2.40 (estimated)

 Volatilization from Water:
    Henry LC:  4.11E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.836E+019  hours   (1.182E+018 days)
    Half-Life from Model Lake : 3.094E+020  hours   (1.289E+019 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       2.23e-011       1.74         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

SimBioSys LASSO