ChemSpider 2D Image | doxapram | C24H30N2O2

doxapram

  • Molecular FormulaC24H30N2O2
  • Average mass378.507 Da
  • Monoisotopic mass378.230713 Da
  • ChemSpider ID3044

More details:

Featured data source
The Merck Index Online

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

1-ethyl-4-(2-morpholin-4-ylethyl)-3,3-diphenylpyrrolidin-2-one
1-ethyl-4-(2-morpholinoethyl)-3,3-diphenylpyrrolidin-2-one
1-Ethyl-4-[2-(4-morpholinyl)ethyl]-3,3-diphenyl-2-pyrrolidinon [German] [ACD/IUPAC Name]
1-Ethyl-4-[2-(4-morpholinyl)ethyl]-3,3-diphenyl-2-pyrrolidinone [ACD/IUPAC Name]
1-Éthyl-4-[2-(4-morpholinyl)éthyl]-3,3-diphényl-2-pyrrolidinone [French] [ACD/IUPAC Name]
1-ethyl-4-[2-(morpholin-4-yl)ethyl]-3,3-diphenylpyrrolidin-2-one
206-216-3 [EINECS]
2-Pyrrolidinone, 1-ethyl-4-(2-(4-morpholinyl)ethyl)-3,3-diphenyl-
2-Pyrrolidinone, 1-ethyl-4-[2-(4-morpholinyl)ethyl]-3,3-diphenyl- [ACD/Index Name]
309-29-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1462 [DBID]
94F3830Q73 [DBID]
UNII:94F3830Q73 [DBID]
628691 [DBID]
8J865SG1AT [DBID]
AHR-619 [DBID]
AHR-619|Dopram® [DBID]
BRN 0628691 [DBID]
CCRIS 4693 [DBID]
HSDB 3318 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      R07AB01 Wikidata Q737743

    • Chemical Class:

      A member of the class of pyrrolidin-2-ones that is <element>N</element>-ethylpyrrolidin-2-one in which both of the hydrogens at the 3 position (adjacent to the carbonyl group) are substituted by pheny l groups, and one of the hydrogens at the 4 position is substituted by a 2-(morpholin-4-yl)ethyl group. A central and respiratory stimulant with a brief duration of action, it is used (generally as th e hydrochloride or the hydrochloride hydrate) as a temporary treatment of acute respiratory failure, particularly when superimposed on chronic obstructive pulmonary disease, and of postoperative respi ratory depression. It has also been used for treatment of postoperative shivering. ChEBI CHEBI:681848
      A member of the class of pyrrolidin-2-ones that is N-ethylpyrrolidin-2-one in which both of the hydrogens at the 3 position (adjacent to the carbonyl group) are substituted by pheny; l groups, and one of the hydrogens at the 4 position is substituted by a 2-(morpholin-4-yl)ethyl group. A central and respiratory stimulant with a brief duration of action, it is used (generally as the hydrochloride o r the hydrochloride hydrate) as a temporary treatment of acute respiratory failure, particularly when superimposed on chronic obstructive pulmonary disease, and of postoperative respiratory depression . It has also been used for treatment of postoperative shivering. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:681848
      A member of the class of pyrrolidin-2-ones that is N-ethylpyrrolidin-2-one in which both of the hydrogens at the 3 position (adjacent to the carbonyl group) are substituted by phenyl groups, and one o f the hydrogens at the 4 position is substituted by a 2-(morpholin-4-yl)ethyl group. A central and respiratory stimulant with a brief duration of action, it is used (generally as the hydrochloride or the hydrochloride hydrate) as a temporary treatment of acute respiratory failure, particularly when superimposed on chronic obstructive pulmonary disease, and of postoperative respiratory depression. It has also been used for treatment of postoperative shivering. ChEBI CHEBI:681848

    • Bio Activity:

      Doxapram inhibits TASK-1, TASK-3, TASK-1/TASK-3 heterodimeric channel function with EC50 of 410 nM, 37 ?M, 9 ?M, respectively.; Target: Potassium Channel; Doxapram is a respiratory stimulant. MedChem Express HY-B0551
      Membrane Tranporter/Ion Channel MedChem Express HY-B0551
      Membrane Tranporter/Ion Channel; MedChem Express HY-B0551
      Potassium Channel MedChem Express HY-B0551
  • Gas Chromatography

    • Retention Index (Kovats):

      3163 (estimated with error: 89) NIST Spectra mainlib_247922, replib_247068, replib_247070, replib_379551
      2860 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 260 C; CAS no: 309295; Active phase: SE-30; Carrier gas: N2; Substrate: 1% se-30 on Anachrom ABS(80-100mesh); Data type: Kovats RI; Authors: Musumarra, G.; Scarlata, G.; Romano, G.; Cappello, G.; Clementi, S.; Giulietti, G., Qualitative organic analysis. Part 2. Identification of drugs by principal components analysis of standardized TLC data in four eluent systems and of retention indices on SE 30, J. Anal. Toxicol., 11, 1987, 154-163.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      2890 (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: 309295; 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
      2906 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 309295; 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
      2864 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Description: 100 0C (0.4 min) ^ 25 0C/min -> 200 0C ^ 10 0C/min -> 290 0C (10 min); CAS no: 309295; Active phase: HG-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rasanen, I.; Kontinen, I.; Nokua, J.; Ojanpera, I.; Vuori, E., Precise gas chromatography with retention time locking in comprehensive toxicological screening for drugs in blood, J. Chromatogr. B, 788, 2003, 243-250.) NIST Spectra nist ri
      2883.9 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 17 m; Column type: Capillary; Heat rate: 20 K/min; Start T: 100 C; End T: 300 C; End time: 4 min; CAS no: 309295; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Lho, D.-S.; Shin, H.-S.; Kang, B.-K.; Park, J., Systematic analysis of stimulants and narcotic analgesics by gas chromatography with nitrogen specific detection and mass spectrometry, J. Anal. Toxicol., 14, 1990, 73-76.) NIST Spectra nist ri

    • Retention Index (Linear):

      2874 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 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: 309295; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Perrigo, B.J.; Ballantyne, D.J.; Peel, H.W., Condierations in developing a data base for drugs on a DBI capillary column, J. Can. Soc. Forensic Sci., 17(2), 1984, 41-49., 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: 309295; 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

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 536.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.3±3.0 kJ/mol
Flash Point: 278.2±30.1 °C
Index of Refraction: 1.562
Molar Refractivity: 111.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.23
ACD/LogD (pH 5.5): 1.46
ACD/BCF (pH 5.5): 2.77
ACD/KOC (pH 5.5): 22.01
ACD/LogD (pH 7.4): 3.01
ACD/BCF (pH 7.4): 97.58
ACD/KOC (pH 7.4): 775.44
Polar Surface Area: 33 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 41.8±3.0 dyne/cm
Molar Volume: 342.8±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) =  3.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-010  (Modified Grain method)
    Subcooled liquid VP: 1.29E-008 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):  5.013
       log Kow used: 3.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45.394 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.103E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.42  (KowWin est)
  Log Kaw used:  -13.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.596
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2971
   Biowin2 (Non-Linear Model)     :   0.0307
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8769  (months      )
   Biowin4 (Primary Survey Model) :   3.0657  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0388
   Biowin6 (MITI Non-Linear Model):   0.0110
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4783
 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):  1.72E-006 Pa (1.29E-008 mm Hg)
  Log Koa (Koawin est  ): 16.596
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.74 
       Octanol/air (Koa) model:  9.68E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 190.8446 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.673 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.758E+005
      Log Koc:  5.245 

 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 = 1.931 (BCF = 85.37)
       log Kow used: 3.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.988E+011  hours   (2.912E+010 days)
    Half-Life from Model Lake : 7.624E+012  hours   (3.176E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              11.34  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.17  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       7.88e-007       1.35         1000       
   Water     9.36            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.658           1.3e+004     0          
     Persistence Time: 2.81e+003 hr

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