ChemSpider 2D Image | Bisacodyl | C22H19NO4

Bisacodyl

  • Molecular FormulaC22H19NO4
  • Average mass361.391 Da
  • Monoisotopic mass361.131409 Da
  • ChemSpider ID2299

More details:



Featured data source



Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2-Pyridinylmethylen)di-4,1-phenylen-diacetat [German] [ACD/IUPAC Name]
(2-Pyridinylmethylene)di-4,1-phenylene diacetate [ACD/IUPAC Name]
(Pyridin-2-ylmethandiyl)dibenzol-4,1-diyldiacetat [German]
(Pyridin-2-ylmethylene)di-4,1-phenylene diacetate
10X0709Y6I
1336-29-4 [RN]
210-044-4 [EINECS]
4,4'-(2-Pyridylmethylene)bisphenol Diacetate
824
Bisacodilo [Spanish] [INN]
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

B1390_SIGMA [DBID]
BRN 0323727 [DBID]
D00245 [DBID]
DivK1c_000347 [DBID]
HSDB 3016 [DBID]
KBio1_000347 [DBID]
KBio2_000506 [DBID]
KBio2_003074 [DBID]
KBio2_005642 [DBID]
KBio3_001416 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      36/37/38 LKT Labs [B3374]
      A06AB02 Wikidata Q417874
      A06AG02 Wikidata Q417874
      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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