ChemSpider 2D Image | Proglumide | C18H26N2O4

Proglumide

  • Molecular FormulaC18H26N2O4
  • Average mass334.410 Da
  • Monoisotopic mass334.189270 Da
  • ChemSpider ID4753

More details:






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

(±)-proglumide
(±)-Proglumide
(±)-Proglumide
(RS)-proglumide
2161
229-567-4 [EINECS]
4-(Benzoylamino)-5-(dipropylamino)-5-oxopentanoic acid
6620-60-6 [RN]
DL-4-Benzamido-N,N-dipropylglutaramic Acid
DL-Proglumide
More...

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

BRN 4151696 [DBID]
CR 242 [DBID]
D01818 [DBID]
DivK1c_000684 [DBID]
EU-0100832 [DBID]
KBio1_000684 [DBID]
KBio2_001812 [DBID]
KBio2_004380 [DBID]
KBio2_006948 [DBID]
KBio3_002407 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Target Organs:

      CCK antagonist TargetMol T1052
    • Chemical Class:

      A dicarboxylic acid monoamide obtained by formal condensation of the <locant>alpha</locant>-carboxy group of <element>N</element>-benzoylglutamic acid with dippropylamine. ChEBI CHEBI:32058, CHEBI:76266
      A racemate composed of equal amounts of (<stereo>R</stereo>)- and (<stereo>S</stereo>)-proglumide. A non-selective CCK antagonist that was used primarily for treatment of stomach ulcers, but has been replaced by newer drugs. ChEBI CHEBI:32058, CHEBI:76266
    • Drug Status:

      approved BIONET-Key Organics KS-1212
    • Compound Source:

      synthetic Microsource [01501119]
    • Bio Activity:

      CCK TargetMol T1052
      Metabolism TargetMol T1052

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

Density: 1.1±0.1 g/cm3
Boiling Point: 589.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.6±3.0 kJ/mol
Flash Point: 310.5±28.7 °C
Index of Refraction: 1.534
Molar Refractivity: 91.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.53
ACD/LogD (pH 5.5): 1.36
ACD/BCF (pH 5.5): 3.62
ACD/KOC (pH 5.5): 44.40
ACD/LogD (pH 7.4): -0.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 87 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 46.5±3.0 dyne/cm
Molar Volume: 294.2±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) =  2.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-010  (Modified Grain method)
    MP  (exp database):  143.5 deg C
    Subcooled liquid VP: 2.4E-009 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):  146.5
       log Kow used: 2.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2538.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.58E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.565E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.01  (KowWin est)
  Log Kaw used:  -12.728  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.738
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2094
   Biowin2 (Non-Linear Model)     :   0.9977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7383  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.1666  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4394
   Biowin6 (MITI Non-Linear Model):   0.2487
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5409
 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):  3.2E-007 Pa (2.4E-009 mm Hg)
  Log Koa (Koawin est  ): 14.738
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.38 
       Octanol/air (Koa) model:  134 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.5296 E-12 cm3/molecule-sec
      Half-Life =     0.225 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.700 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  395.9
      Log Koc:  2.598 

 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: 2.01 (estimated)

 Volatilization from Water:
    Henry LC:  4.58E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.338E+011  hours   (9.741E+009 days)
    Half-Life from Model Lake :  2.55E+012  hours   (1.063E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.16  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       2.37e-006       5.4          1000       
   Water     22.9            900          1000       
   Soil      77.1            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 1.43e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form