Bithionol C12H6Cl4O2S structure

Flashcard maker : Elizabeth Bates

Molecular Formula C12H6Cl4O2S
Average mass 356.052 Da
Density 1.8±0.1 g/cm3
Boiling Point 444.7±45.0 °C at 760 mmHg
Flash Point 222.8±28.7 °C
Molar Refractivity 81.8±0.4 cm3
Polarizability 32.4±0.5 10-24cm3
Surface Tension 81.3±5.0 dyne/cm
Molar Volume 202.7±5.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      187 °C TCI T0865
      188 °C Jean-Claude Bradley Open Melting Point Dataset 16916, 22123
      188 °C Biosynth Q-200731
    • Experimental Flash Point:

      223 °C Biosynth Q-200731
    • Experimental Gravity:

      223 g/mL Biosynth Q-200731
    • Experimental Solubility:

      10 mM in DMSO MedChem Express HY-17592
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      187 °C TCI
      187 °C TCI T0865
  • Miscellaneous
    • Safety:

      Danger Biosynth Q-200731
      GHS06 Biosynth Q-200731
      H300 Biosynth Q-200731
      P264; P301+P310 Biosynth Q-200731
    • Target Organs:

      Histamine Receptor antagonist TargetMol T0830
    • Therapeutical Effect:

      Antiplatyhelmintic Agents Sean Ekins
    • Bio Activity:

      Anti-infection MedChem Express HY-17592
      Anti-infection; MedChem Express HY-17592
      Antiparasitic MedChem Express HY-17592
      Bithionol is a clinically approved anti-parasitic drug; has been shown to inhibit solid tumor growth in several preclinical cancer models.; IC50 value:; Target: anticaner agent; Bithionol caused dose dependent cytotoxicity against all ovarian cancer cell lines tested with IC50 values ranging from 19 ?M – 60 ?M. MedChem Express HY-17592
      Histamine Receptor TargetMol T0830
      Neuroscience TargetMol T0830
  • Gas Chromatography
    • Retention Index (Kovats):

      2779 (estimated with error: 89) NIST Spectra mainlib_232544

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

Density: 1.8±0.1 g/cm3
Boiling Point: 444.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.0±3.0 kJ/mol
Flash Point: 222.8±28.7 °C
Index of Refraction: 1.741
Molar Refractivity: 81.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.51
ACD/LogD (pH 5.5): 5.98
ACD/BCF (pH 5.5): 19853.14
ACD/KOC (pH 5.5): 39574.50
ACD/LogD (pH 7.4): 4.37
ACD/BCF (pH 7.4): 489.10
ACD/KOC (pH 7.4): 974.95
Polar Surface Area: 66 Å2
Polarizability: 32.4±0.5 10-24cm3
Surface Tension: 81.3±5.0 dyne/cm
Molar Volume: 202.7±5.0 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) = 5.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 448.36 (Adapted Stein & Brown method)
 Melting Pt (deg C): 188.48 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.63E-010 (Modified Grain method)
 MP (exp database): 188 deg C
 VP (exp database): 1.10E-09 mm Hg at 37 deg C
 Subcooled liquid VP: 1.84E-008 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): 0.195
 log Kow used: 5.91 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 4 mg/L (25 deg C)
 Exper. Ref: MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3.3494 mg/L
 Wat Sol (Exper. database match) = 4.00
 Exper. Ref: MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.02E-013 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 8.721E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.91 (KowWin est)
 Log Kaw used: -11.380 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 17.290
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.0800
 Biowin2 (Non-Linear Model) : 0.0003
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.6987 (recalcitrant)
 Biowin4 (Primary Survey Model) : 2.7521 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.1611
 Biowin6 (MITI Non-Linear Model): 0.0008
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.9933
 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): 2.45E-006 Pa (1.84E-008 mm Hg)
 Log Koa (Koawin est ): 17.290
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.22 
 Octanol/air (Koa) model: 4.79E+004 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.978 
 Mackay model : 0.99 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 8.8451 E-12 cm3/molecule-sec
 Half-Life = 1.209 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 14.511 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2.213E+005
 Log Koc: 5.345 

 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 = 3.449 (BCF = 2813)
 log Kow used: 5.91 (estimated)

 Volatilization from Water:
 Henry LC: 1.02E-013 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.083E+010 hours (4.513E+008 days)
 Half-Life from Model Lake : 1.182E+011 hours (4.923E+009 days)

 Removal In Wastewater Treatment:
 Total removal: 91.73 percent
 Total biodegradation: 0.77 percent
 Total sludge adsorption: 90.96 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 6.68e-006 29 1000 
 Water 1.31 4.32e+003 1000 
 Soil 62.1 8.64e+003 1000 
 Sediment 36.5 3.89e+004 0 
 Persistence Time: 1.27e+004 hr




 

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