ChemSpider 2D Image | 2,5-anhydromannitol | C6H12O5

2,5-anhydromannitol

  • Molecular FormulaC6H12O5
  • Average mass164.156 Da
  • Monoisotopic mass164.068466 Da
  • ChemSpider ID66227

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

2,5-Anhydro-D-mannitol [ACD/IUPAC Name]
2,5-Anhydro-D-mannitol [German] [ACD/IUPAC Name]
2,5-Anhydro-D-mannitol [French] [ACD/IUPAC Name]
2,5-anhydromannitol
255-221-7 [EINECS]
41107-82-8 [RN]
D-Mannitol, 2,5-anhydro- [ACD/Index Name]
(2R,3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
(2R,3S,4S,5R)-2,5-Bis(hydroxymethyl)tetrahydro-3,4-furandiol [ACD/IUPAC Name]
(2R,3S,4S,5R)-2,5-Bis(hydroxymethyl)tetrahydrofuran-3,4-diol
More...

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

W5DLZ1WC4B [DBID]
NSC 129241 [DBID]
ZINC04262343 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 416.2±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 77.3±6.0 kJ/mol
    Flash Point: 205.5±25.9 °C
    Index of Refraction: 1.557
    Molar Refractivity: 35.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 4
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -1.35
    ACD/LogD (pH 5.5): -1.31
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.64
    ACD/LogD (pH 7.4): -1.31
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.64
    Polar Surface Area: 90 Å2
    Polarizability: 14.1±0.5 10-24cm3
    Surface Tension: 69.7±3.0 dyne/cm
    Molar Volume: 110.9±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) =  -1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  347.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.16E-007  (Modified Grain method)
    Subcooled liquid VP: 1.48E-006 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: -1.70 (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 :   2.66E-013  atm-m3/mole
   Group Method:   2.74E-023  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.666E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.70  (KowWin est)
  Log Kaw used:  -10.964  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.264
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9570
   Biowin2 (Non-Linear Model)     :   0.8481
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4676  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1190  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0184
   Biowin6 (MITI Non-Linear Model):   0.8846
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3197
 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):  0.000197 Pa (1.48E-006 mm Hg)
  Log Koa (Koawin est  ): 9.264
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0152 
       Octanol/air (Koa) model:  0.000451 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.354 
       Mackay model           :  0.549 
       Octanol/air (Koa) model:  0.0348 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.6673 E-12 cm3/molecule-sec
      Half-Life =     0.239 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.874 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.452 (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: -1.70 (estimated)

 Volatilization from Water:
    Henry LC:  2.66E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.82E+009  hours   (1.175E+008 days)
    Half-Life from Model Lake : 3.076E+010  hours   (1.282E+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       1.5e-005        5.75         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


    Advertisement