Sulfonmethane C7H16O4S2 structure

C7H16O4S2 structure
Molecular Formula C7H16O4S2
Average mass 228.329 Da
Density 1.2±0.1 g/cm3
Boiling Point 437.5±28.0 °C at 760 mmHg
Flash Point 282.9±16.7 °C
Molar Refractivity 52.1±0.4 cm3
Polarizability 20.7±0.5 10-24cm3
Surface Tension 41.3±3.0 dyne/cm
Molar Volume 186.2±3.0 cm3
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1646 (estimated with error: 46) NIST Spectra mainlib_298753
    • Retention Index (Normal Alkane):

      1478 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Other; CAS no: 115242; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 437.5±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.7±3.0 kJ/mol
Flash Point: 282.9±16.7 °C
Index of Refraction: 1.472
Molar Refractivity: 52.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.05
ACD/LogD (pH 5.5): -0.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 20.66
ACD/LogD (pH 7.4): -0.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 20.66
Polar Surface Area: 85 Å2
Polarizability: 20.7±0.5 10-24cm3
Surface Tension: 41.3±3.0 dyne/cm
Molar Volume: 186.2±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) = 1.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 336.07 (Adapted Stein & Brown method)
 Melting Pt (deg C): 111.41 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000193 (Modified Grain method)
 MP (exp database): 125.8 deg C
 BP (exp database): 300 deg C
 Subcooled liquid VP: 0.00195 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): 2213
 log Kow used: 1.34 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1.38e+004 mg/L (16 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.3152e+005 mg/L
 Wat Sol (Exper. database match) = 13800.00
 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 : 1.64E-009 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.620E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.34 (KowWin est)
 Log Kaw used: -7.174 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.514
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4549
 Biowin2 (Non-Linear Model) : 0.1238
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.4825 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3649 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2010
 Biowin6 (MITI Non-Linear Model): 0.0612
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2355
 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): 0.26 Pa (0.00195 mm Hg)
 Log Koa (Koawin est ): 8.514
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.15E-005 
 Octanol/air (Koa) model: 8.02E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000417 
 Mackay model : 0.000922 
 Octanol/air (Koa) model: 0.00637 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 15.2395 E-12 cm3/molecule-sec
 Half-Life = 0.702 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 8.422 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000669 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 42.02
 Log Koc: 1.623 

 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 = 0.334 (BCF = 2.16)
 log Kow used: 1.34 (estimated)

 Volatilization from Water:
 Henry LC: 1.64E-009 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 5.394E+005 hours (2.248E+004 days)
 Half-Life from Model Lake : 5.885E+006 hours (2.452E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 1.93 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.84 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 0.0194 16.8 1000 
 Water 36 900 1000 
 Soil 63.9 1.8e+003 1000 
 Sediment 0.0841 8.1e+003 0 
 Persistence Time: 1.12e+003 hr




 

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