tetrathionic acid H2O6S4 structure – Flashcards

Flashcard maker : Tyree Bender

Molecular Formula H2O6S4
Average mass 226.272 Da
Density 2.4±0.1 g/cm3
Boiling Point
Flash Point
Molar Refractivity 38.8±0.4 cm3
Polarizability 15.4±0.5 10-24cm3
Surface Tension 161.1±3.0 dyne/cm
Molar Volume 93.6±3.0 cm3
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon

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

Density: 2.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.767
Molar Refractivity: 38.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.43
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 176 Å2
Polarizability: 15.4±0.5 10-24cm3
Surface Tension: 161.1±3.0 dyne/cm
Molar Volume: 93.6±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) = -3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 772.61 (Adapted Stein & Brown method)
 Melting Pt (deg C): 339.94 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.56E-023 (Modified Grain method)
 Subcooled liquid VP: 5.94E-020 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): 1e+006
 log Kow used: -3.88 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 7.42E-013 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.644E-030 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -3.88 (KowWin est)
 Log Kaw used: -10.518 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.638
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6398
 Biowin2 (Non-Linear Model) : 0.4492
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6992 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5213 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.0390
 Biowin6 (MITI Non-Linear Model): 0.0179
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8361
 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): 7.92E-018 Pa (5.94E-020 mm Hg)
 Log Koa (Koawin est ): 6.638
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.79E+011 
 Octanol/air (Koa) model: 1.07E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1 
 Mackay model : 1 
 Octanol/air (Koa) model: 8.53E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 225.2800 E-12 cm3/molecule-sec
 Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.570 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 11.5
 Log Koc: 1.061 

 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 = 0.500 (BCF = 3.162)
 log Kow used: -3.88 (estimated)

 Volatilization from Water:
 Henry LC: 7.42E-013 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.187E+009 hours (4.945E+007 days)
 Half-Life from Model Lake : 1.295E+010 hours (5.395E+008 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.75 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 0.0844 1.14 1000 
 Water 53.1 900 1000 
 Soil 46.8 1.8e+003 1000 
 Sediment 0.102 8.1e+003 0 
 Persistence Time: 609 hr




 

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