ChemSpider 2D Image | Diethyl 8,8-bis{[(methylsulfonyl)oxy]methyl}dispiro[3.1.3.1]decane-1,2-dicarboxylate | C20H32O10S2

Diethyl 8,8-bis{[(methylsulfonyl)oxy]methyl}dispiro[3.1.3.1]decane-1,2-dicarboxylate

  • Molecular FormulaC20H32O10S2
  • Average mass496.592 Da
  • Monoisotopic mass496.143677 Da
  • ChemSpider ID116233

More details:

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

8,8-Bis{[(méthylsulfonyl)oxy]méthyl}dispiro[3.1.3.1]décane-1,2-dicarboxylate de diéthyle [French] [ACD/IUPAC Name]
Diethyl 8,8-bis{[(methylsulfonyl)oxy]methyl}dispiro[3.1.3.1]decane-1,2-dicarboxylate [ACD/IUPAC Name]
Diethyl-8,8-bis{[(methylsulfonyl)oxy]methyl}dispiro[3.1.3.1]decan-1,2-dicarboxylat [German] [ACD/IUPAC Name]
Dispiro[3.1.3.1]decane-1,2-dicarboxylic acid, 8,8-bis[[(methylsulfonyl)oxy]methyl]-, diethyl ester [ACD/Index Name]
132545-47-2 [RN]
8,8-Bmdsd
diethyl 8,8-bis(mesyloxymethyl)dispiro(3.1.3.1)decane-2,3-dicarboxylate
Dispiro[3.1.3.1]decane-2,2-dicarboxylicacid, 8,8-bis[[(methylsulfonyl)oxy]methyl]-, 2,2-diethyl ester

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

Density: 1.4±0.1 g/cm3
Boiling Point: 658.7±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.0±3.0 kJ/mol
Flash Point: 352.2±24.6 °C
Index of Refraction: 1.543
Molar Refractivity: 113.3±0.4 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 1.02
ACD/LogD (pH 5.5): 1.66
ACD/BCF (pH 5.5): 10.72
ACD/KOC (pH 5.5): 190.16
ACD/LogD (pH 7.4): 1.66
ACD/BCF (pH 7.4): 10.72
ACD/KOC (pH 7.4): 190.16
Polar Surface Area: 156 Å2
Polarizability: 44.9±0.5 10-24cm3
Surface Tension: 54.7±5.0 dyne/cm
Molar Volume: 359.8±5.0 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) =  2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-011  (Modified Grain method)
    Subcooled liquid VP: 2.57E-009 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):  5.524
       log Kow used: 2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58.813 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.26E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.822E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (KowWin est)
  Log Kaw used:  -12.759  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.259
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3077
   Biowin2 (Non-Linear Model)     :   0.2586
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7458  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1289  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4479
   Biowin6 (MITI Non-Linear Model):   0.0474
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5584
 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):  3.43E-007 Pa (2.57E-009 mm Hg)
  Log Koa (Koawin est  ): 15.259
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.75 
       Octanol/air (Koa) model:  446 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.6915 E-12 cm3/molecule-sec
      Half-Life =     1.391 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.687 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.024E+004
      Log Koc:  4.010 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.268E-001  L/mol-sec
  Kb Half-Life at pH 8:      35.371  days   
  Kb Half-Life at pH 7:     353.714  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.225 (BCF = 16.77)
       log Kow used: 2.50 (estimated)

 Volatilization from Water:
    Henry LC:  4.26E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.063E+011  hours   (1.276E+010 days)
    Half-Life from Model Lake : 3.341E+012  hours   (1.392E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.10  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.99  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       6.57e-006       33.4         1000       
   Water     12.3            4.32e+003    1000       
   Soil      87.6            8.64e+003    1000       
   Sediment  0.111           3.89e+004    0          
     Persistence Time: 4.71e+003 hr

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