ChemSpider 2D Image | Tetronal | C9H20O4S2

Tetronal

  • Molecular FormulaC9H20O4S2
  • Average mass256.383 Da
  • Monoisotopic mass256.080292 Da
  • ChemSpider ID67743

More details:






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

2217-59-6 [RN]
3,3-Bis(ethylsulfonyl)pentan [German] [ACD/IUPAC Name]
3,3-Bis(ethylsulfonyl)pentane [ACD/IUPAC Name]
3,3-Bis(éthylsulfonyl)pentane [French] [ACD/IUPAC Name]
5XG2X0OW34
Pentane, 3,3-bis(ethylsulfonyl)- [ACD/Index Name]
Tetronal [Wiki]
SULFONDIETHYLMETHANE
UNII:5XG2X0OW34

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

Density: 1.2±0.1 g/cm3
Boiling Point: 452.4±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 68.4±3.0 kJ/mol
Flash Point: 284.7±16.7 °C
Index of Refraction: 1.472
Molar Refractivity: 61.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.11
ACD/LogD (pH 5.5): 0.88
ACD/BCF (pH 5.5): 2.77
ACD/KOC (pH 5.5): 72.11
ACD/LogD (pH 7.4): 0.88
ACD/BCF (pH 7.4): 2.77
ACD/KOC (pH 7.4): 72.11
Polar Surface Area: 85 Å2
Polarizability: 24.3±0.5 10-24cm3
Surface Tension: 40.1±3.0 dyne/cm
Molar Volume: 219.2±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) =  2.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.42E-006  (Modified Grain method)
    Subcooled liquid VP: 7.81E-005 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):  225.1
       log Kow used: 2.33 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2220 mg/L ( deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12454 mg/L
    Wat Sol (Exper. database match) =  2220.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.90E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.112E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.33  (KowWin est)
  Log Kaw used:  -6.926  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.256
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4416
   Biowin2 (Non-Linear Model)     :   0.0867
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4205  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3244  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2163
   Biowin6 (MITI Non-Linear Model):   0.0641
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2875
 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):  0.0104 Pa (7.81E-005 mm Hg)
  Log Koa (Koawin est  ): 9.256
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000288 
       Octanol/air (Koa) model:  0.000443 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0103 
       Mackay model           :  0.0225 
       Octanol/air (Koa) model:  0.0342 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.5372 E-12 cm3/molecule-sec
      Half-Life =     0.610 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.319 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0164 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  165.8
      Log Koc:  2.220 

 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 = 1.091 (BCF = 12.33)
       log Kow used: 2.33 (estimated)

 Volatilization from Water:
    Henry LC:  2.9E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.233E+005  hours   (1.347E+004 days)
    Half-Life from Model Lake : 3.527E+006  hours   (1.469E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.70  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.60  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       0.0243          14.6         1000       
   Water     18.2            900          1000       
   Soil      81.7            1.8e+003     1000       
   Sediment  0.111           8.1e+003     0          
     Persistence Time: 1.54e+003 hr




                    

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