ChemSpider 2D Image | Mannosulfan | C10H22O14S4

Mannosulfan

  • Molecular FormulaC10H22O14S4
  • Average mass494.533 Da
  • Monoisotopic mass493.989227 Da
  • ChemSpider ID16736959
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

1,2,5,6-Tetrakis-O-(methylsulfonyl)-D-mannitol [ACD/IUPAC Name]
1,2,5,6-Tetrakis-O-(methylsulfonyl)-D-mannitol [German] [ACD/IUPAC Name]
1,2,5,6-Tétrakis-O-(méthylsulfonyl)-D-mannitol [French] [ACD/IUPAC Name]
1,2,5,6-Tetramesyl-D-mannitol
1,2,5,6-Tetramethanesulfonyl-D-mannitol
1,2,5,6-Tetramethanesulphonyl-D-mannite
135FQ40L36
7518-35-6 [RN]
D-Mannitol 1,2,5,6-tetramethanesulfonate
D-Mannitol, 1,2,5,6-tetramethanesulfonate [ACD/Index Name]
More...

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

2968 [DBID]
R 52 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 873.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 144.3±6.0 kJ/mol
Flash Point: 482.3±34.3 °C
Index of Refraction: 1.537
Molar Refractivity: 93.6±0.4 cm3
#H bond acceptors: 14
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: -1.28
ACD/LogD (pH 5.5): -1.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.54
ACD/LogD (pH 7.4): -1.32
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.54
Polar Surface Area: 247 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 69.2±3.0 dyne/cm
Molar Volume: 299.7±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) =  -5.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  646.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-018  (Modified Grain method)
    Subcooled liquid VP: 1.02E-015 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: -5.49 (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:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.64E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.760E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.49  (KowWin est)
  Log Kaw used:  -21.827  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.337
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8296
   Biowin2 (Non-Linear Model)     :   0.1446
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4263  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3932  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5390
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1719
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.36E-013 Pa (1.02E-015 mm Hg)
  Log Koa (Koawin est  ): 16.337
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21E+007 
       Octanol/air (Koa) model:  5.33E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.0866 E-12 cm3/molecule-sec
      Half-Life =     0.395 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.739 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  187.4
      Log Koc:  2.273 

 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: -5.49 (estimated)

 Volatilization from Water:
    Henry LC:  3.64E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.577E+020  hours   (1.49E+019 days)
    Half-Life from Model Lake : 3.902E+021  hours   (1.626E+020 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       8.96e-008       9.48         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr




                    

Click to predict properties on the Chemicalize site






Advertisement