ChemSpider 2D Image | Tional | C8H18O4S2

Tional

  • Molecular FormulaC8H18O4S2
  • Average mass242.356 Da
  • Monoisotopic mass242.064651 Da
  • ChemSpider ID6193

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

2,2-Bis(ethylsulfonyl)butan [German] [ACD/IUPAC Name]
2,2-Bis(ethylsulfonyl)butane [ACD/IUPAC Name]
2,2-Bis(éthylsulfonyl)butane [French] [ACD/IUPAC Name]
200-942-4 [EINECS]
217727W28W
76-20-0 [RN]
Butane, 2,2-bis(ethylsulfonyl)- [ACD/Index Name]
Ethylsulfonal
Sulfonethylmethane
Tional
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1785184 [DBID]
DEA No. 2605 [DBID]
NSC 3994 [DBID]
NSC3994 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 444.4±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.5±3.0 kJ/mol
Flash Point: 283.2±16.7 °C
Index of Refraction: 1.472
Molar Refractivity: 56.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.58
ACD/LogD (pH 5.5): 0.35
ACD/BCF (pH 5.5): 1.09
ACD/KOC (pH 5.5): 36.92
ACD/LogD (pH 7.4): 0.35
ACD/BCF (pH 7.4): 1.09
ACD/KOC (pH 7.4): 36.92
Polar Surface Area: 85 Å2
Polarizability: 22.5±0.5 10-24cm3
Surface Tension: 40.7±3.0 dyne/cm
Molar Volume: 202.7±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) =  1.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  347.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.84E-005  (Modified Grain method)
    MP  (exp database):  76 deg C
    Subcooled liquid VP: 0.000147 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):  706.9
       log Kow used: 1.83 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5000 mg/L (16 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40540 mg/L
    Wat Sol (Exper. database match) =  5000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.18E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.183E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.83  (KowWin est)
  Log Kaw used:  -7.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.880
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4482
   Biowin2 (Non-Linear Model)     :   0.1038
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4515  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3446  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2087
   Biowin6 (MITI Non-Linear Model):   0.0626
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2615
 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):  0.0196 Pa (0.000147 mm Hg)
  Log Koa (Koawin est  ): 8.880
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000153 
       Octanol/air (Koa) model:  0.000186 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0055 
       Mackay model           :  0.0121 
       Octanol/air (Koa) model:  0.0147 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.3883 E-12 cm3/molecule-sec
      Half-Life =     0.653 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.832 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0088 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  83.48
      Log Koc:  1.922 

 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 = 0.713 (BCF = 5.16)
       log Kow used: 1.83 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.181E+005  hours   (1.742E+004 days)
    Half-Life from Model Lake : 4.561E+006  hours   (1.901E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       0.0218          15.7         1000       
   Water     26.5            900          1000       
   Soil      73.4            1.8e+003     1000       
   Sediment  0.0854          8.1e+003     0          
     Persistence Time: 1.31e+003 hr




                    

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