ChemSpider 2D Image | 2,5-O-Methylene-D-mannitol | C7H14O6

2,5-O-Methylene-D-mannitol

  • Molecular FormulaC7H14O6
  • Average mass194.182 Da
  • Monoisotopic mass194.079041 Da
  • ChemSpider ID89864

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(4R,5S,6S,7R)-4,7-Bis(hydroxymethyl)-1,3-dioxepan-5,6-diol [German] [ACD/IUPAC Name]
(4R,5S,6S,7R)-4,7-Bis(hydroxymethyl)-1,3-dioxepane-5,6-diol [ACD/IUPAC Name]
(4R,5S,6S,7R)-4,7-Bis(hydroxyméthyl)-1,3-dioxépane-5,6-diol [French] [ACD/IUPAC Name]
2,5-O-Methylene-D-mannitol
253-108-7 [EINECS]
36566-49-1 [RN]
D-mannitol, 2,5-O-methylene-
MFCD00003265

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 438.1±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.2±6.0 kJ/mol
    Flash Point: 218.7±27.3 °C
    Index of Refraction: 1.522
    Molar Refractivity: 41.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 4
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -1.31
    ACD/LogD (pH 5.5): -1.52
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.53
    ACD/LogD (pH 7.4): -1.52
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.53
    Polar Surface Area: 99 Å2
    Polarizability: 16.6±0.5 10-24cm3
    Surface Tension: 61.7±3.0 dyne/cm
    Molar Volume: 137.4±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) =  -1.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-008  (Modified Grain method)
    Subcooled liquid VP: 1.94E-007 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: -1.96 (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 :   1.24E-013  atm-m3/mole
   Group Method:   1.12E-023  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.242E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.96  (KowWin est)
  Log Kaw used:  -11.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.335
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5953
   Biowin2 (Non-Linear Model)     :   0.1056
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3926  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0659  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9503
   Biowin6 (MITI Non-Linear Model):   0.7858
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9424
 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):  2.59E-005 Pa (1.94E-007 mm Hg)
  Log Koa (Koawin est  ): 9.335
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.116 
       Octanol/air (Koa) model:  0.000531 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.807 
       Mackay model           :  0.903 
       Octanol/air (Koa) model:  0.0407 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.3727 E-12 cm3/molecule-sec
      Half-Life =     0.156 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.877 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.855 (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: -1.96 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.58E+009  hours   (2.742E+008 days)
    Half-Life from Model Lake : 7.178E+010  hours   (2.991E+009 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       2.54e-005       3.75         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

    Click to predict properties on the Chemicalize site


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