ChemSpider 2D Image | chlorpropamide | C10H13ClN2O3S

chlorpropamide

  • Molecular FormulaC10H13ClN2O3S
  • Average mass276.740 Da
  • Monoisotopic mass276.033539 Da
  • ChemSpider ID2626

More details:



Featured data source



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

202-314-5 [EINECS]
4-Chlor-N-(propylcarbamoyl)benzolsulfonamid [German] [ACD/IUPAC Name]
4-chloro-N-(propylaminocarbonyl)benzenesulfonamide
4-Chloro-N-(propylcarbamoyl)benzenesulfonamide [ACD/IUPAC Name]
4-Chloro-N-(propylcarbamoyl)benzènesulfonamide [French] [ACD/IUPAC Name]
790
94-20-2 [RN]
Acide N-[(4-chlorophényl)sulfonyl]-N'-propylcarbamimidique [French] [ACD/IUPAC Name]
Benzenesulfonamide, 4-chloro-N-((propylamino)carbonyl)-
Benzenesulfonamide, 4-chloro-N-[(propylamino)carbonyl]- [ACD/Index Name]
More...

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

AIDS132546 [DBID]
AIDS-132546 [DBID]
BRN 2218363 [DBID]
C1290_SIGMA [DBID]
CCRIS 155 [DBID]
D00271 [DBID]
DivK1c_000513 [DBID]
EU-0100229 [DBID]
HSDB 2051 [DBID]
KBio1_000513 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      white crystalline powder Oxford University Chemical Safety Data (No longer updated) More details
      WHITE POWDER NIH Clinical Collection [SMR000058364]
    • Stability:

      Stable. Combustible. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 2150 mg kg-1, IPR-RAT LD50 580 mg kg-1, IVN-RAT LD50 590 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      A10BB02 Wikidata Q1075324
      GHS07; GHS08 Biosynth W-100205
      H312; H332; H351 Biosynth W-100205
      P280 Biosynth W-100205
      Safety glasses. Adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Biosynth W-100205
    • Target Organs:

      ABC inhibitor TargetMol T0490
    • Chemical Class:

      An <element>N</element>-sulfonylurea that is urea in which a hydrogen attached to one of the nitrogens is substituted by 4-chlorobenzenesulfonyl group and a hydrogen attached to the other nitrogen is substituted by propyl group. Chlorpropamide is a hypoglycaemic agent used in the treatment of type 2 (non-insulin-dependent) diabetes mellitus not responding to dietary modification. ChEBI CHEBI:3650
    • Drug Status:

      approved BIONET-Key Organics KS-5316
    • Compound Source:

      synthetic Microsource [01500185]
    • Bio Activity:

      ABCC8 TargetMol T0490
      Chlorpropamide is an oral antihyperglycemic agent used for the treatment of non-insulin-dependent diabetes mellitus (NIDDM).; Target:; Chlorpropamide belongs to the sulfonylurea class of insulin secretagogues, which act by stimulating ? cells of the pancreas to release insulin.Chlorpropamide is not recommended for the treatment of NIDDM as it increases blood pressure and the risk of retinopathy. MedChem Express HY-B1429
      Membrane Transporter/Ion Channel TargetMol T0490
      Oral antihyperglycaemic drug; Zerenex Molecular [ZBioX-0145]
      Others MedChem Express HY-B1429
  • Gas Chromatography
    • Retention Index (Kovats):

      2377 (estimated with error: 89) NIST Spectra mainlib_233879, replib_248093
      1717 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Start T: 220 C; CAS no: 94202; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.2 um; Data type: Kovats RI; Authors: Phillips, A.M.; Logan, B.K.; Stafford, D.T., Further applications for capillary gas chromatography in routine quantitative toxicological analyses, J. Hi. Res. Chromatogr., 13, 1990, 754-758.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1720 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 94202; 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
      1724.3 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Description: 70 0C (0.7 min) ^ 20 0C/min -> 140 0C ^ 10 0C/min -> 280 0C (4 min); CAS no: 94202; Active phase: NB-54; Carrier gas: He; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Ojanpera, I.; Rasanen, I.; Vuori, E., Automated quantitative screening for acidic and neutral drugs in whole blood by dual-column capillary gas chromatography, J. Anal. Toxicol., 15, 1991, 204-208.) NIST Spectra nist ri
      1752 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 94202; Active phase: Apolane; Data type: Normal alkane RI; Authors: Huggett, A.; Andrews, P.; Flanagan, R.J., Rapid Micro-Method for the Measurement of Paracetamol in Blood Plasma or Serum Using Gas-Liquid Chromatography with Flame-Ionisation Detection., J. Chromatogr., 209, 1981, 67-76.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.553
Molar Refractivity: 66.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.30
ACD/LogD (pH 5.5): 0.95
ACD/BCF (pH 5.5): 1.60
ACD/KOC (pH 5.5): 22.11
ACD/LogD (pH 7.4): 0.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.83
Polar Surface Area: 84 Å2
Polarizability: 26.3±0.5 10-24cm3
Surface Tension: 46.7±3.0 dyne/cm
Molar Volume: 207.4±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) =  2.01
    Log Kow (Exper. database match) =  2.27
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-007  (Modified Grain method)
    MP  (exp database):  128 deg C
    Subcooled liquid VP: 1.53E-006 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):  192.7
       log Kow used: 2.27 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  258 mg/L (37 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  71.419 mg/L
    Wat Sol (Exper. database match) =  258.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.702E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.27  (exp database)
  Log Kaw used:  -8.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.551
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4334
   Biowin2 (Non-Linear Model)     :   0.0504
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3810  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2831  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0271
   Biowin6 (MITI Non-Linear Model):   0.0131
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0245
 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):  0.000204 Pa (1.53E-006 mm Hg)
  Log Koa (Koawin est  ): 10.551
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0147 
       Octanol/air (Koa) model:  0.00873 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.347 
       Mackay model           :  0.541 
       Octanol/air (Koa) model:  0.411 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.3195 E-12 cm3/molecule-sec
      Half-Life =     1.286 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.428 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.444 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  805.5
      Log Koc:  2.906 

 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 = 1.048 (BCF = 11.17)
       log Kow used: 2.27 (expkow database)

 Volatilization from Water:
    Henry LC:  1.28E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.609E+006  hours   (3.171E+005 days)
    Half-Life from Model Lake : 8.301E+007  hours   (3.459E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.59  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.49  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       0.00133         30.9         1000       
   Water     18.7            900          1000       
   Soil      81.2            1.8e+003     1000       
   Sediment  0.104           8.1e+003     0          
     Persistence Time: 1.55e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form