(2H2)Sulfuric acid D2O4S structure – Flashcards

Flashcard maker : Kolby Cobb
D2O4S structure
Molecular Formula D2O4S
Average mass 100.091 Da
Density 2.2±0.1 g/cm3
Boiling Point 330.0±11.0 °C at 760 mmHg
Flash Point
Molar Refractivity 13.9±0.4 cm3
Polarizability 5.5±0.5 10-24cm3
Surface Tension 124.1±3.0 dyne/cm
Molar Volume 44.6±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -84 °C LabNetwork LN00239183
    • Experimental Boiling Point:

      290 °C Alfa Aesar
      290 °C Alfa Aesar 87857
      290 °C LabNetwork LN00239183
    • Experimental Flash Point:

      290 °C LabNetwork LN00239183
    • Experimental Gravity:

      1.86 g/mL Alfa Aesar 87857
      1.86 g/mL SynQuest M016-1-960, M016-1-960A, M016-1-960B
    • Experimental Refraction Index:

      1.4175 Alfa Aesar 87857
      1.4175 SynQuest 61849, 61847, 61848, M016-1-960, M016-1-960A, M016-1-960B
  • Miscellaneous
    • Appearance:

      colourless oily liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with water, strong oxidizing agents, most common metals,organic materials, strong reducing agents, strong bases, combustible materials. Reacts violently with water. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 2140 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      26-30-45 Alfa Aesar 87857
      35 Alfa Aesar 87857
      Corrosive/Hygroscopic SynQuest 61847, M016-1-960A, 61848, M016-1-960B, 61849, M016-1-960
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar 87857
      R35 SynQuest M016-1-960A, M016-1-960B, M016-1-960
      S23,S24/25,S26,S30,S36/37/39,S45 SynQuest M016-1-960A, M016-1-960B, M016-1-960
      Safety glasses, gloves, good ventilation. Oxford University Chemical Safety Data (No longer updated) More details

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

Density: 2.2±0.1 g/cm3
Boiling Point: 330.0±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 62.9±6.0 kJ/mol
Flash Point:
Index of Refraction: 1.537
Molar Refractivity: 13.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.03
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: 83 Å2
Polarizability: 5.5±0.5 10-24cm3
Surface Tension: 124.1±3.0 dyne/cm
Molar Volume: 44.6±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) = -2.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 623.89 (Adapted Stein & Brown method)
 Melting Pt (deg C): 270.47 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.33E+003 (Mean VP of Antoine & Grain methods)
 MP (exp database): 10.31 deg C
 BP (exp database): ~ 290 deg C
 VP (exp database): 5.93E-05 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1e+006
 log Kow used: -2.20 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1e+006 mg/L (25 deg C)
 Exper. Ref: GUNTHER,FA ET AL. (1968)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 mg/L
 Wat Sol (Exper. database match) = 1000000.00
 Exper. Ref: GUNTHER,FA ET AL. (1968)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.54E-011 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 9.807E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -2.20 (KowWin est)
 Log Kaw used: -8.984 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.784
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7009
 Biowin2 (Non-Linear Model) : 0.8343
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9824 (weeks )
 Biowin4 (Primary Survey Model) : 3.7062 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4204
 Biowin6 (MITI Non-Linear Model): 0.4242
 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): 0.00791 Pa (5.93E-005 mm Hg)
 Log Koa (Koawin est ): 6.784
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000379 
 Octanol/air (Koa) model: 1.49E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0135 
 Mackay model : 0.0295 
 Octanol/air (Koa) model: 0.000119 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.2800 E-12 cm3/molecule-sec
 Half-Life = 38.200 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0215 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 6.124
 Log Koc: 0.787 

 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: -2.20 (estimated)

 Volatilization from Water:
 Henry LC: 2.54E-011 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.283E+007 hours (9.511E+005 days)
 Half-Life from Model Lake : 2.49E+008 hours (1.038E+007 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 0.000599 917 1000 
 Water 39 360 1000 
 Soil 60.9 720 1000 
 Sediment 0.0713 3.24e+003 0 
 Persistence Time: 579 hr

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