ChemSpider 2D Image | MFCD10569013 | C10H18O4S2

MFCD10569013

  • Molecular FormulaC10H18O4S2
  • Average mass266.378 Da
  • Monoisotopic mass266.064636 Da
  • ChemSpider ID13938727

More details:

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

1,2-bis(tert-butylsulfonyl)acetylene
2-Methyl-2-({[(2-methyl-2-propanyl)sulfonyl]ethinyl}sulfonyl)propan [German] [ACD/IUPAC Name]
2-Methyl-2-({[(2-methyl-2-propanyl)sulfonyl]ethynyl}sulfonyl)propane [ACD/IUPAC Name]
2-Méthyl-2-({[(2-méthyl-2-propanyl)sulfonyl]éthynyl}sulfonyl)propane [French] [ACD/IUPAC Name]
MFCD10569013
Propane, 2,2'-(1,2-ethynediyldisulfonyl)bis[2-methyl- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 368.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.1±3.0 kJ/mol
Flash Point: 199.0±15.8 °C
Index of Refraction: 1.496
Molar Refractivity: 64.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.61
ACD/LogD (pH 5.5): 2.16
ACD/BCF (pH 5.5): 25.73
ACD/KOC (pH 5.5): 355.79
ACD/LogD (pH 7.4): 2.16
ACD/BCF (pH 7.4): 25.73
ACD/KOC (pH 7.4): 355.79
Polar Surface Area: 85 Å2
Polarizability: 25.4±0.5 10-24cm3
Surface Tension: 44.2±3.0 dyne/cm
Molar Volume: 219.1±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) =  1.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.7E-006  (Modified Grain method)
    Subcooled liquid VP: 4.92E-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):  1529
       log Kow used: 1.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  88822 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.71E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.189E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.29  (KowWin est)
  Log Kaw used:  -6.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.445
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2529
   Biowin2 (Non-Linear Model)     :   0.0145
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1863  (months      )
   Biowin4 (Primary Survey Model) :   3.1565  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0574
   Biowin6 (MITI Non-Linear Model):   0.0141
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3098
 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):  0.00656 Pa (4.92E-005 mm Hg)
  Log Koa (Koawin est  ): 7.445
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000457 
       Octanol/air (Koa) model:  6.84E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0162 
       Mackay model           :  0.0353 
       Octanol/air (Koa) model:  0.000547 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.0037 E-12 cm3/molecule-sec
      Half-Life =     0.382 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.583 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0258 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  158.8
      Log Koc:  2.201 

 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 = 0.290 (BCF = 1.949)
       log Kow used: 1.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.71E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.588E+004  hours   (2328 days)
    Half-Life from Model Lake : 6.098E+005  hours   (2.541E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.131           9.16         1000       
   Water     40.8            1.44e+003    1000       
   Soil      58.9            2.88e+003    1000       
   Sediment  0.095           1.3e+004     0          
     Persistence Time: 1.16e+003 hr

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