ChemSpider 2D Image | Tetrahydropyran-4-ylmethyl methanesulfonate | C7H14O4S

Tetrahydropyran-4-ylmethyl methanesulfonate

  • Molecular FormulaC7H14O4S
  • Average mass194.249 Da
  • Monoisotopic mass194.061279 Da
  • ChemSpider ID11298762

More details:

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

132291-95-3 [RN]
2H-Pyran-4-methanol, tetrahydro-, methanesulfonate [ACD/Index Name]
Méthanesulfonate de tétrahydro-2H-pyran-4-ylméthyle [French] [ACD/IUPAC Name]
MFCD18785628 [MDL number]
Tetrahydro-2H-pyran-4-ylmethyl methanesulfonate [ACD/IUPAC Name]
Tetrahydro-2H-pyran-4-ylmethyl-methansulfonat [German] [ACD/IUPAC Name]
Tetrahydropyran-4-ylmethyl methanesulfonate
(Oxan-4-yl)methyl methanesulfonate
(tetrahydro-2H-pyran-4-yl)methyl methanesulfonate
(tetrahydropyran-4-yl)methyl methanesulfonate
More...

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

CCRIS 4693 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 338.1±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.8±3.0 kJ/mol
    Flash Point: 158.3±20.4 °C
    Index of Refraction: 1.462
    Molar Refractivity: 44.7±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -0.13
    ACD/LogD (pH 5.5): 0.57
    ACD/BCF (pH 5.5): 1.60
    ACD/KOC (pH 5.5): 48.68
    ACD/LogD (pH 7.4): 0.57
    ACD/BCF (pH 7.4): 1.60
    ACD/KOC (pH 7.4): 48.68
    Polar Surface Area: 61 Å2
    Polarizability: 17.7±0.5 10-24cm3
    Surface Tension: 41.3±3.0 dyne/cm
    Molar Volume: 162.5±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) =  0.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  290.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  71.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00121  (Modified Grain method)
    Subcooled liquid VP: 0.00328 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):  2.328e+004
       log Kow used: 0.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3802e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.14E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.328E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.36  (KowWin est)
  Log Kaw used:  -6.478  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.838
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3077
   Biowin2 (Non-Linear Model)     :   0.0400
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7612  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5577  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2769
   Biowin6 (MITI Non-Linear Model):   0.1275
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0846
 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):  0.437 Pa (0.00328 mm Hg)
  Log Koa (Koawin est  ): 6.838
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.86E-006 
       Octanol/air (Koa) model:  1.69E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000248 
       Mackay model           :  0.000548 
       Octanol/air (Koa) model:  0.000135 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.6076 E-12 cm3/molecule-sec
      Half-Life =     0.402 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.824 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000398 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26.62
      Log Koc:  1.425 

 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: 0.35 (estimated)

 Volatilization from Water:
    Henry LC:  8.14E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.002E+005  hours   (4177 days)
    Half-Life from Model Lake : 1.094E+006  hours   (4.557E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.164           9.65         1000       
   Water     39              360          1000       
   Soil      60.8            720          1000       
   Sediment  0.0729          3.24e+003    0          
     Persistence Time: 538 hr

    Click to predict properties on the Chemicalize site


    Advertisement