ChemSpider 2D Image | 6-Deoxy-3-O-methylaltrose | C7H14O5

6-Deoxy-3-O-methylaltrose

  • Molecular FormulaC7H14O5
  • Average mass178.183 Da
  • Monoisotopic mass178.084122 Da
  • ChemSpider ID167542
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

6-Deoxy-3-O-methylaltrose
6-Deoxy-3-O-methyl-D-altrose [ACD/IUPAC Name]
6-Desoxy-3-O-methyl-D-altrose [German] [ACD/IUPAC Name]
6-Désoxy-3-O-méthyl-D-altrose [French] [ACD/IUPAC Name]
D-Altrose, 6-deoxy-3-O-methyl- [ACD/Index Name]
25374-97-4 [RN]
FURAN-2,5-DIONE- 2-METHYLBUTA-1,3-DIENE(1:1)
Vallarose

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

Density: 1.3±0.1 g/cm3
Boiling Point: 386.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 73.5±6.0 kJ/mol
Flash Point: 159.7±21.4 °C
Index of Refraction: 1.488
Molar Refractivity: 40.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -0.19
ACD/LogD (pH 5.5): -0.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.86
ACD/LogD (pH 7.4): -0.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.86
Polar Surface Area: 87 Å2
Polarizability: 16.2±0.5 10-24cm3
Surface Tension: 51.0±3.0 dyne/cm
Molar Volume: 141.8±3.0 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) =  -2.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  313.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  75.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.24E-006  (Modified Grain method)
    Subcooled liquid VP: 1.59E-005 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: -2.18 (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:
       Aldehydes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.14E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.229E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.18  (KowWin est)
  Log Kaw used:  -7.677  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.497
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0762
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2990  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1659  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8765
   Biowin6 (MITI Non-Linear Model):   0.9353
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2771
 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):  0.00212 Pa (1.59E-005 mm Hg)
  Log Koa (Koawin est  ): 5.497
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00142 
       Octanol/air (Koa) model:  7.71E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0486 
       Mackay model           :  0.102 
       Octanol/air (Koa) model:  6.17E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.8326 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.236 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0752 (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: -2.18 (estimated)

 Volatilization from Water:
    Henry LC:  5.14E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.521E+006  hours   (6.336E+004 days)
    Half-Life from Model Lake : 1.659E+007  hours   (6.912E+005 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       0.0184          2.47         1000       
   Water     34.8            208          1000       
   Soil      65.1            416          1000       
   Sediment  0.0602          1.87e+003    0          
     Persistence Time: 378 hr




                    

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