ChemSpider 2D Image | 10-Undecen-1-yl 2,3-dideoxyhex-2-enopyranoside | C17H30O4

10-Undecen-1-yl 2,3-dideoxyhex-2-enopyranoside

  • Molecular FormulaC17H30O4
  • Average mass298.418 Da
  • Monoisotopic mass298.214417 Da
  • ChemSpider ID344181

More details:

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

10-Undecen-1-yl 2,3-dideoxyhex-2-enopyranoside [ACD/IUPAC Name]
10-Undecen-1-yl-2,3-didesoxyhex-2-enopyranosid [German] [ACD/IUPAC Name]
2,3-Didésoxyhex-2-énopyranoside de 10-undécén-1-yle [French] [ACD/IUPAC Name]
Hex-2-enopyranoside, 10-undecen-1-yl 2,3-dideoxy- [ACD/Index Name]
10-Undecenyl 2,3-dideoxyhex-2-enopyranoside

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

AIDS149172 [DBID]
AIDS-149172 [DBID]
NCI60_029758 [DBID]
NSC683044 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 431.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 79.4±6.0 kJ/mol
Flash Point: 214.9±28.7 °C
Index of Refraction: 1.502
Molar Refractivity: 84.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 4.04
ACD/LogD (pH 5.5): 3.23
ACD/BCF (pH 5.5): 169.10
ACD/KOC (pH 5.5): 1369.36
ACD/LogD (pH 7.4): 3.23
ACD/BCF (pH 7.4): 169.10
ACD/KOC (pH 7.4): 1369.36
Polar Surface Area: 59 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 40.8±5.0 dyne/cm
Molar Volume: 287.6±5.0 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) =  4.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.78E-009  (Modified Grain method)
    Subcooled liquid VP: 4.24E-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):  1.671
       log Kow used: 4.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  159.12 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.533E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.54  (KowWin est)
  Log Kaw used:  -7.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.916
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2282
   Biowin2 (Non-Linear Model)     :   0.0029
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8423  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6566  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7120
   Biowin6 (MITI Non-Linear Model):   0.4387
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5977
 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):  5.65E-006 Pa (4.24E-008 mm Hg)
  Log Koa (Koawin est  ): 11.916
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.531 
       Octanol/air (Koa) model:  0.202 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.95 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  0.942 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 141.0124 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.910 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    21.200001 E-17 cm3/molecule-sec
      Half-Life =     0.054 Days (at 7E11 mol/cm3)
      Half-Life =      1.297 Hrs
   Fraction sorbed to airborne particulates (phi): 0.964 (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 = 1.794 (BCF = 62.26)
       log Kow used: 4.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.82E+005  hours   (4.092E+004 days)
    Half-Life from Model Lake : 1.071E+007  hours   (4.464E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              58.12  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    57.58  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       0.0582          0.758        1000       
   Water     20.6            360          1000       
   Soil      70.8            720          1000       
   Sediment  8.6             3.24e+003    0          
     Persistence Time: 543 hr

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