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Home Page Flashcards Bisacodyl C22H19NO4 structure - Flashcards

Bisacodyl C22H19NO4 structure – Flashcards

Flashcard maker : Thomas Owen

Molecular Formula C22H19NO4
Average mass 361.391 Da
Density 1.2±0.1 g/cm3
Boiling Point 492.3±45.0 °C at 760 mmHg
Flash Point 251.6±28.7 °C
Molar Refractivity 100.7±0.3 cm3
Polarizability 39.9±0.5 10-24cm3
Surface Tension 47.0±3.0 dyne/cm
Molar Volume 301.2±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties

    • Experimental Melting Point:

      138 °C LKT Labs
      [B3374]
      133.5 °C Jean-Claude Bradley Open Melting Point Dataset 22125
      132-134 °C LabNetwork LN01277896

    • Experimental LogP:

      2.871 Vitas-M STK293202

    • Experimental Flash Point:

      252 °C Biosynth Q-200727

    • Experimental Gravity:

      252 g/mL Biosynth Q-200727

    • Experimental Solubility:

      DMSO 72 mg/mL; Water <1 mg/mL MedChem Express HY-B0557
      DMSO:10mg/mL MedChem Express HY-B0557
      Soluble in acids, acetone, propylene glycol and other organic solvents. Practically insoluble in water and alkaline solutions. LKT Labs
      [B3374]
  • Miscellaneous

    • Safety:

      36/37/38 LKT Labs
      [B3374]
      GHS07 Biosynth Q-200727
      H302; H315; H319; H335 Biosynth Q-200727
      H315 H319 H335 LKT Labs
      [B3374]
      None LKT Labs
      [B3374]
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth Q-200727
      Warning Biosynth Q-200727
      Xi LKT Labs
      [B3374]

    • Compound Source:

      synthetic Microsource
      [01500147]

    • Bio Activity:

      Bisacodyl is a stimulant laxative drug that works directly on the colon to produce a bowel movement. MedChem Express
      Bisacodyl is a stimulant laxative drug that works directly on the colon to produce a bowel movement.; Target: Others; Bisacodyl is an organic compound that is used as a stimulant laxative drug. MedChem Express HY-B0557
      Laxative; Zerenex Molecular
      [ZBioX-0326]
      Others MedChem Express HY-B0557
  • Gas Chromatography

    • Retention Index (Kovats):

      2829 (estimated with error: 89) NIST Spectra mainlib_247030, replib_379385, replib_247730, replib_153110, replib_250711, replib_133817

    • Retention Index (Normal Alkane):

      2790 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 5 K/min; Start T: 150 C; End T: 300 C; CAS no: 603509; Active phase: OV-1; Substrate: Gas Chrom P; Data type: Normal alkane RI; Authors: Marozzi, E.; Gambaro, V.; Saligari, E.; Mariani, R.; Lodi, F., Use of the retention index in gas chromatographic studies of drugs, J. Anal. Toxicol., 6, 1982, 185-192.) NIST Spectra nist ri
      2830 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 5 K/min; Start T: 150 C; End T: 300 C; CAS no: 603509; Active phase: SE-30; Substrate: Gas Chrom P; Data type: Normal alkane RI; Authors: Marozzi, E.; Gambaro, V.; Saligari, E.; Mariani, R.; Lodi, F., Use of the retention index in gas chromatographic studies of drugs, J. Anal. Toxicol., 6, 1982, 185-192.) NIST Spectra nist ri
      2820 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Other; CAS no: 603509; 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

    • Retention Index (Linear):

      2814 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 120 C; End T: 280 C; End time: 5 min; CAS no: 603509; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Perrigo, B.J.; Peel, H.W.; Ballantyne, D.J., Use of Dual-Column Fused-Silica Capillary Gas Chromatography in Combination with Detector Response Factors for Analytical Toxicology., J. Chromatogr., 341, 1985, 81-88.) NIST Spectra nist ri
      2820 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 1.8 m; Column type: Packed; Heat rate: 8 K/min; Start T: 130 C; End T: 290 C; End time: 8 min; Start time: 2 min; CAS no: 603509; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W; Data type: Linear RI; Authors: Perrigo, B.J.; Peel, H.W., The use of retention indices and temperature-programmed gas chromatography in analytical toxicology, J. Chromatogr. Sci., 19, 1981, 219-226.) 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: 492.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.9±3.0 kJ/mol
Flash Point: 251.6±28.7 °C
Index of Refraction: 1.584
Molar Refractivity: 100.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.87
ACD/LogD (pH 5.5): 3.45
ACD/BCF (pH 5.5): 236.72
ACD/KOC (pH 5.5): 1671.99
ACD/LogD (pH 7.4): 3.51
ACD/BCF (pH 7.4): 273.01
ACD/KOC (pH 7.4): 1928.31
Polar Surface Area: 65 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 47.0±3.0 dyne/cm
Molar Volume: 301.2±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) = 3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 446.83 (Adapted Stein & Brown method)
 Melting Pt (deg C): 163.64 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.8E-008 (Modified Grain method)
 MP (exp database): 133.5 deg C
 Subcooled liquid VP: 5.89E-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): 139.2
 log Kow used: 3.37 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 9.617 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 7.34E-012 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.640E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.37 (KowWin est)
 Log Kaw used: -9.523 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 12.893
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8240
 Biowin2 (Non-Linear Model) : 0.9931
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.3919 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.6970 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3806
 Biowin6 (MITI Non-Linear Model): 0.1503
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4352
 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): 7.85E-005 Pa (5.89E-007 mm Hg)
 Log Koa (Koawin est ): 12.893
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0382 
 Octanol/air (Koa) model: 1.92 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.58 
 Mackay model : 0.753 
 Octanol/air (Koa) model: 0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 9.6978 E-12 cm3/molecule-sec
 Half-Life = 1.103 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 13.235 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.667 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 8.534E+004
 Log Koc: 4.931 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 2.262E+000 L/mol-sec
 Kb Half-Life at pH 8: 3.547 days 
 Kb Half-Life at pH 7: 35.469 days 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.896 (BCF = 78.74)
 log Kow used: 3.37 (estimated)

 Volatilization from Water:
 Henry LC: 7.34E-012 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.516E+008 hours (6.318E+006 days)
 Half-Life from Model Lake : 1.654E+009 hours (6.893E+007 days)

 Removal In Wastewater Treatment:
 Total removal: 10.40 percent
 Total biodegradation: 0.16 percent
 Total sludge adsorption: 10.23 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 9.85e-005 26.5 1000 
 Water 11.8 900 1000 
 Soil 87.5 1.8e+003 1000 
 Sediment 0.631 8.1e+003 0 
 Persistence Time: 1.83e+003 hr

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