Bisphenol S C12H10O4S structure – Flashcards

Flashcard maker : Trina Garrison

Molecular Formula C12H10O4S
Average mass 250.270 Da
Density 1.4±0.1 g/cm3
Boiling Point 505.3±35.0 °C at 760 mmHg
Flash Point 259.4±25.9 °C
Molar Refractivity 63.3±0.4 cm3
Polarizability 25.1±0.5 10-24cm3
Surface Tension 60.7±3.0 dyne/cm
Molar Volume 174.7±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      245-250 °C SynQuest
      245-250 °C Alfa Aesar
      242-247 °C Merck Millipore 1492, 803258
      240.5 °C Jean-Claude Bradley Open Melting Point Dataset 21140
      248 °C Jean-Claude Bradley Open Melting Point Dataset 6550
      245-250 °C Alfa Aesar A17342
      245-250 °C SynQuest 57083, 6663-1-X0
      245-250 °C Oakwood 239904
      245 °C Biosynth W-104249
      245-250 °C LabNetwork LN00223652
    • Experimental LogP:

      1.827 Vitas-M STK267009
    • Experimental Gravity:

      1.366 g/mL Alfa Aesar A17342
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      247 °C J&K Scientific 175544
  • Miscellaneous
    • Safety:

      26-37 Alfa Aesar A17342
      36/37/38 Alfa Aesar A17342
      GHS07 Biosynth W-104249
      H315-H319-H335 Alfa Aesar A17342
      H319 Biosynth W-104249
      Harmful/Irritant SynQuest 57083, 6663-1-X0
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A17342
      P305+P351+P338; P280 Biosynth W-104249
      Warning Alfa Aesar A17342
      Warning Biosynth W-104249
      WARNING: Harmful through skin absorbtion or ingestion. Alfa Aesar A17342
      WARNING:Harmful by skin absorption/ingestion, irritates skin Alfa Aesar A17342
  • Gas Chromatography
    • Retention Index (Kovats):

      2315 (estimated with error: 89) NIST Spectra mainlib_52687, replib_228651, replib_280942

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

Density: 1.4±0.1 g/cm3
Boiling Point: 505.3±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.4±3.0 kJ/mol
Flash Point: 259.4±25.9 °C
Index of Refraction: 1.645
Molar Refractivity: 63.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.83
ACD/LogD (pH 5.5): 1.80
ACD/BCF (pH 5.5): 13.85
ACD/KOC (pH 5.5): 228.21
ACD/LogD (pH 7.4): 1.72
ACD/BCF (pH 7.4): 11.27
ACD/KOC (pH 7.4): 185.77
Polar Surface Area: 83 Å2
Polarizability: 25.1±0.5 10-24cm3
Surface Tension: 60.7±3.0 dyne/cm
Molar Volume: 174.7±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) = 1.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 422.52 (Adapted Stein & Brown method)
 Melting Pt (deg C): 176.41 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.72E-010 (Modified Grain method)
 MP (exp database): 240.5 deg C
 Subcooled liquid VP: 1.01E-007 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): 3518
 log Kow used: 1.65 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1774 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.70E-015 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.418E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.65 (KowWin est)
 Log Kaw used: -12.957 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 14.607
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8600
 Biowin2 (Non-Linear Model) : 0.7811
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7589 (weeks )
 Biowin4 (Primary Survey Model) : 3.5660 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1618
 Biowin6 (MITI Non-Linear Model): 0.0594
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2341
 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): 1.35E-005 Pa (1.01E-007 mm Hg)
 Log Koa (Koawin est ): 14.607
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.223 
 Octanol/air (Koa) model: 99.3 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.889 
 Mackay model : 0.947 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 14.5305 E-12 cm3/molecule-sec
 Half-Life = 0.736 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 8.833 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.918 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 7615
 Log Koc: 3.882 

 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 = 0.568 (BCF = 3.697)
 log Kow used: 1.65 (estimated)

 Volatilization from Water:
 Henry LC: 2.7E-015 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 3.43E+011 hours (1.429E+010 days)
 Half-Life from Model Lake : 3.742E+012 hours (1.559E+011 days)

 Removal In Wastewater Treatment:
 Total removal: 2.03 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.93 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 3.39e-006 17.7 1000 
 Water 27.1 360 1000 
 Soil 72.8 720 1000 
 Sediment 0.0705 3.24e+003 0 
 Persistence Time: 669 hr


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