ChemSpider 2D Image | sarmentose | C7H14O4

sarmentose

  • Molecular FormulaC7H14O4
  • Average mass162.184 Da
  • Monoisotopic mass162.089203 Da
  • ChemSpider ID16736013
  • defined stereocentres - 3 of 4 defined stereocentres


More details:






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

13484-14-5 [RN]
2,6-Dideoxy-3-O-methyl-L-xylo-hexopyranose [ACD/IUPAC Name]
2,6-Didesoxy-3-O-methyl-L-xylo-hexopyranose [German] [ACD/IUPAC Name]
2,6-Didésoxy-3-O-méthyl-L-xylo-hexopyranose [French] [ACD/IUPAC Name]
L-xylo-Hexopyranose, 2,6-dideoxy-3-O-methyl- [ACD/Index Name]
sarmentose [Wiki]
2089578-52-7 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 288.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 61.3±6.0 kJ/mol
Flash Point: 128.4±27.3 °C
Index of Refraction: 1.483
Molar Refractivity: 38.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -1.13
ACD/LogD (pH 5.5): -0.57
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.63
ACD/LogD (pH 7.4): -0.57
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.63
Polar Surface Area: 59 Å2
Polarizability: 15.4±0.5 10-24cm3
Surface Tension: 42.4±5.0 dyne/cm
Molar Volume: 136.1±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) =  -1.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  272.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  53.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.12E-005  (Modified Grain method)
    MP  (exp database):  101 deg C
    Subcooled liquid VP: 0.000447 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: -1.66 (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 :   2.33E-012  atm-m3/mole
   Group Method:   1.02E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.733E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.66  (KowWin est)
  Log Kaw used:  -10.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.361
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2931
   Biowin2 (Non-Linear Model)     :   0.0195
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1434  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8532  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6252
   Biowin6 (MITI Non-Linear Model):   0.3532
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4658
 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):  0.0596 Pa (0.000447 mm Hg)
  Log Koa (Koawin est  ): 8.361
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.03E-005 
       Octanol/air (Koa) model:  5.64E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00181 
       Mackay model           :  0.00401 
       Octanol/air (Koa) model:  0.00449 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.3674 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.332 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00291 (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: -1.66 (estimated)

 Volatilization from Water:
    Henry LC:  2.33E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   3.2E+008  hours   (1.333E+007 days)
    Half-Life from Model Lake : 3.491E+009  hours   (1.455E+008 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       5.52e-005       2.66         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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