ChemSpider 2D Image | Probenecid | C13H19NO4S

Probenecid

  • Molecular FormulaC13H19NO4S
  • Average mass285.359 Da
  • Monoisotopic mass285.103485 Da
  • ChemSpider ID4742

More details:



Featured data source



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

4-(Dipropylsulfamoyl)benzoesäure [German] [ACD/IUPAC Name]
4-(Dipropylsulfamoyl)benzoic acid [ACD/IUPAC Name]
4-(Dipropylsulfamoyl)benzolcarbonsäure [German]
57-66-9 [RN]
Acide 4-(dipropylsulfamoyl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(dipropylamino)sulfonyl]- [ACD/Index Name]
probenecid [Spanish] [INN]
Probenecid [BAN] [INN] [JAN] [Wiki]
Probenecida [Spanish] [INN]
Probenecide [French] [INN]
More...

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

AI3-50078 [DBID]
BRN 2815775 [DBID]
C07372 [DBID]
CCRIS 3643 [DBID]
D00475 [DBID]
DivK1c_000056 [DBID]
DRG 0053 [DBID]
DRG-0053 [DBID]
HSDB 3387 [DBID]
KBio1_000056 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      white crystalline powder Oxford University Chemical Safety Data (No longer updated) More details
      WHITE POWDER NIH Clinical Collection [SMR000058280]
    • Stability:

      Stable, but may be light sensitive. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 1600 mg kg-1, ORL-MUS LD50 1666 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      22-36/37/38 Alfa Aesar B20010
      26-36/37 Alfa Aesar B20010
      GHS07 Biosynth Q-201621
      H302 Biosynth Q-201621
      H302-H315-H319-H335 Alfa Aesar B20010
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B20010
      P301+P312; P330 Biosynth Q-201621
      Safety glasses. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar B20010
      Warning Biosynth Q-201621
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar B20010
    • Target Organs:

      Pannexin inhibitor;TRPV inhibitor TargetMol T0457
    • Compound Source:

      synthetic Microsource [01500502]
    • Bio Activity:

      Inhibitor of multidrug resistance-associated proteins (MRP). Inhibits organic acid transport in the kidney and other organs. Also exhibits inhibitory activity against pannexin 1 channels (IC50 ~ 150 ? M). Tocris Bioscience 4107
      Inhibitor of multidrug resistance-associated proteins (MRP). Inhibits organic acid transport in the kidney and other organs. Also exhibits inhibitory activity against pannexin 1 channels (IC50 ~ 150 ?M). Tocris Bioscience 4107
      Inhibitor of multidrug resistance-associated proteins (MRP). Inhibits organic acid transport in the kidney and other organs. Also exhibits inhibitory activity against pannexin 1 channels (IC50 ~ 150 muM). Tocris Bioscience 4107
      Membrane Transporter/Ion Channel; Ubquitination TargetMol T0457
      MRP inhibitor Tocris Bioscience 4107
      Multidrug Transporters Tocris Bioscience 4107
      Others MedChem Express HY-B0545
      Pannexin-1;TRPV TargetMol T0457
      Probenecid inhibits the renal excretion of organic anions and reduces tubular reabsorption of urate. MedChem Express
      Probenecid inhibits the renal excretion of organic anions and reduces tubular reabsorption of urate.; Target: Others; Probenecid is able to prevent the efflux of calcium-sensitive fluorescent dyes during studies of cellular calcium mobilization. MedChem Express HY-B0545
      Transporters Tocris Bioscience 4107
  • Gas Chromatography
    • Retention Index (Kovats):

      2316 (estimated with error: 89) NIST Spectra mainlib_246675, replib_35591, replib_379836, replib_240492
    • Retention Index (Normal Alkane):

      2336 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 57669; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Schutz, H.; Wollrab A., The significance of the retention index in toxicologic analysis II, Pharmazie in unzerer Zeit, 17(4), 1988, 97-101., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 57669; 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

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

Density: 1.2±0.1 g/cm3
Boiling Point: 438.0±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.2±3.0 kJ/mol
Flash Point: 218.7±29.3 °C
Index of Refraction: 1.542
Molar Refractivity: 73.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.30
ACD/LogD (pH 5.5): 1.25
ACD/BCF (pH 5.5): 1.95
ACD/KOC (pH 5.5): 17.32
ACD/LogD (pH 7.4): 0.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 83 Å2
Polarizability: 29.1±0.5 10-24cm3
Surface Tension: 46.7±3.0 dyne/cm
Molar Volume: 233.5±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) =  2.89
    Log Kow (Exper. database match) =  3.21
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.23E-008  (Modified Grain method)
    MP  (exp database):  195 deg C
    Subcooled liquid VP: 1.37E-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):  27.08
       log Kow used: 3.21 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.484 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.092E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.21  (exp database)
  Log Kaw used:  -8.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.495
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7886
   Biowin2 (Non-Linear Model)     :   0.7988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6564  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4438  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4715
   Biowin6 (MITI Non-Linear Model):   0.2631
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6648
 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):  0.000183 Pa (1.37E-006 mm Hg)
  Log Koa (Koawin est  ): 11.495
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0164 
       Octanol/air (Koa) model:  0.0767 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.372 
       Mackay model           :  0.568 
       Octanol/air (Koa) model:  0.86 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.6746 E-12 cm3/molecule-sec
      Half-Life =     0.433 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.202 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.47 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  296.2
      Log Koc:  2.472 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.21 (expkow database)

 Volatilization from Water:
    Henry LC:  1.27E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.788E+006  hours   (3.245E+005 days)
    Half-Life from Model Lake : 8.496E+007  hours   (3.54E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               7.93  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.79  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       0.00208         10.4         1000       
   Water     12.2            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.448           8.1e+003     0          
     Persistence Time: 1.8e+003 hr




                    

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