ChemSpider 2D Image | papaverine | C20H21NO4

papaverine

  • Molecular FormulaC20H21NO4
  • Average mass339.385 Da
  • Monoisotopic mass339.147064 Da
  • ChemSpider ID4518

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1-(3,4-Dimethoxybenzyl)-6,7-dimethoxyisochinolin [German] [ACD/IUPAC Name]
1-(3,4-Diméthoxybenzyl)-6,7-diméthoxyisoquinoléine [French] [ACD/IUPAC Name]
1-(3,4-Dimethoxybenzyl)-6,7-dimethoxyisoquinoline [ACD/IUPAC Name]
1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline
1-[(3,4-Dimethoxyphenyl)methyl]6,7-dimethoxyisoquinoline
1-{[3,4-bis(methyloxy)phenyl]methyl}-6,7-bis(methyloxy)isoquinoline
4-[(6,7-dimethoxyisoquinolyl)methyl]-1,2-dimethoxybenzene
6,7-Dimethoxy-1-(3,4-dimethoxybenzyl)isoquinoline
61-25-6 [RN]
Isoquinoline, 1-((3,4-dimethoxyphenyl)methyl)-6,7-dimethoxy-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

HSDB 3147 [DBID]
AI3-00050 [DBID]
AI3-0050 [DBID]
AI3-19422 [DBID]
AIDS000185 [DBID]
AIDS-000185 [DBID]
AIDS017748 [DBID]
AIDS-017748 [DBID]
BAS 00674058 [DBID]
BRN 0312930 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      2/22/2013 12:00:00 AM Alfa Aesar L04152
      22 Alfa Aesar L04152
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar L04152
  • Gas Chromatography
    • Retention Index (Kovats):

      2768 (estimated with error: 89) NIST Spectra mainlib_291096, replib_246986, replib_250628, replib_312556, replib_379812, replib_229053
      2819 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 280 C; CAS no: 58742; 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
      2818 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Start T: 250 C; CAS no: 58742; Active phase: SPB-1; Carrier gas: He; Data type: Kovats RI; Authors: Lora-Tamayo, C.; Rams, M.A.; Chacon, J.M.R., Gas Chromatographic Data for 187 Nitrogen- or Phosphorus-Containing Drugs and Metabolites of Toxicological Interest Analysed on Methyl Silicone Capillary Columns, J. Chromatogr., 374, 1986, 73-85.) NIST Spectra nist ri
      2815 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.49 mm; Column length: 25 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 100 C; End T: 275 C; End time: 15 min; Start time: 2 min; CAS no: 58742; Active phase: SE-30; Phase thickness: 1.14 um; Data type: Kovats RI; Authors: Schepers, P.; Wijsbeek, J.; Franke, J.P.; de Zeeuw, R.A., Applicability of capillary gas chromatography to substance identification in toxicology by means of retention indices, J. Forensic Sci., 27(1), 1982, 49-60.) NIST Spectra nist ri
      2808 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Packed; Start T: 250 C; CAS no: 58742; Active phase: OV-1; Carrier gas: N2; Substrate: Chromosorb G; Data type: Kovats RI; Authors: Machata, G.; Vycudilik, W., Gas chromatographic analysis of illicit heroin samples, J. Anal. Toxicol., 4(6), 1980, 318-321.) NIST Spectra nist ri
      2840 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 6 ft; Column type: Packed; CAS no: 58742; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W; Data type: Kovats RI; Authors: McLinden, V.J.; Stenhouse, A.M., A chromatography system for drug identification, Forensic Sci. Int., 13, 1979, 71-79.) NIST Spectra nist ri
      2806 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; CAS no: 58742; Active phase: SE-30; Data type: Kovats RI; Authors: Moffat, A.C.; Stead, A.H.; Smalldon, K.W., Optimum use of paper, thin-layer and gas-liquid chromatography for the identification of basic drugs. III. Gas-liquid chromatography, J. Chromatogr., 90, 1974, 19-33.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2825 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 12 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 160 C; End T: 300 C; CAS no: 58742; Active phase: Polymethylsiloxane, (PMS-20000); Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Gambaro, V.; Saligari, E.; Froldi, R.; Bianchi, L., Analysis of street drugs by means of HRGC, Bollettino Chimico Farmaceutica, 36(4), 1997, 359-367., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 100 C; End T: 300 C; CAS no: 58742; Active phase: Polydimethyl siloxane; Carrier gas: Nitrogen; Data type: Normal alkane RI; Authors: MHA, Directorate of ForensicScience., Forensic Toxicology, 9999., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 100 C; End T: 300 C; CAS no: 58742; Active phase: SE-30; Carrier gas: Nitrogen; Substrate: Chromosorb G AW DMCS (80-100 mesh); Data type: Normal alkane RI; Authors: MHA, Directorate of ForensicScience., Forensic Toxicology, 9999., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 58742; 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
      2820 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 58742; Active phase: HP-1; Carrier gas: Helium; Data type: Normal alkane RI; Authors: Grigor'ev, A.M.; Bozhko, E.S.; Rudakova, L.V., Use of correlation between retention indices on low-polarity phases for screening comp-lex mixtures by gas chromatography-mass spectrometry, Rus. J. Anal. Chem., 64(2), 2009, 140-143, In original 156-159.) NIST Spectra nist ri
      2813 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 12 m; Column type: Capillary; CAS no: 58742; Active phase: Polymethylsiloxane, (PMS-20000); Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Gambaro, V.; Saligari, E.; Froldi, R.; Bianchi, L., Analysis of street drugs by means of HRGC, Bollettino Chimico Farmaceutica, 36(4), 1997, 359-367.) NIST Spectra nist ri
      2780 (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: 58742; 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
      2815 (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: 58742; 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
      2770 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 58742; 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
      2815.9 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 50 C; End T: 320 C; Start time: 1 min; CAS no: 58742; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tienpont, B.; David, F.; Stopforth, A.; Sandra, P., Comprehensive Profiling of Drugs of Abuse in Biological Fluids by Stir-Bar Sorptive Extraction-Thermal Desorption-Capillary Gas Chromatography-Mass Spectrometry, LCGC Europe, , 2003, 2-10.) NIST Spectra nist ri
    • Retention Index (Linear):

      2825 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 12.5 m; Column type: Capillary; Description: 135C(4min) => 13C/min => 200C => 8C/min => 240C => 6C/min => 312C (6min); CAS no: 58742; Active phase: Methyl Silicone; Phase thickness: 1.5 um; Data type: Linear RI; Authors: University Centre for Pharmacy, University of Groninger, Systematic toxicological analysis, 2003.) NIST Spectra nist ri
      2824 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.75 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 160 C; End T: 280 C; End time: 12 min; CAS no: 58742; Active phase: SPB-1; Carrier gas: He; Phase thickness: 1.0 um; Data type: Linear RI; Authors: Christ, D.W.; Noomano, P.; Rosas, M.; Rhone, D., Retention indices by wide-bore capillary gas chromatography with nitrogen-phosphorus detection, J. Anal. Toxicol., 12, 1988, 84-88.) NIST Spectra nist ri
      2814 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.22 mm; Column length: 12 m; Column type: Capillary; Description: 120C=>8C/min=>270C=>25C/min=>300C; CAS no: 58742; Active phase: BP-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Stowell, A.; Wilson, L.W., A simple approach to the interlaboratory transfer of drug retention indices determined by temperature programmed capillary gas chromatography, J. Forensic Sci., 32(5), 1987, 1214-1220.) NIST Spectra nist ri
      2800 (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: 58742; 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: 483.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.0±3.0 kJ/mol
Flash Point: 172.2±17.6 °C
Index of Refraction: 1.587
Molar Refractivity: 98.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.74
ACD/LogD (pH 5.5): 2.33
ACD/BCF (pH 5.5): 21.48
ACD/KOC (pH 5.5): 177.05
ACD/LogD (pH 7.4): 3.16
ACD/BCF (pH 7.4): 146.79
ACD/KOC (pH 7.4): 1209.98
Polar Surface Area: 50 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 41.8±3.0 dyne/cm
Molar Volume: 292.2±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) =  3.69
    Log Kow (Exper. database match) =  2.95
       Exper. Ref:  Avdeef,A (1997)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.33E-008  (Modified Grain method)
    MP  (exp database):  147.5 deg C
    Subcooled liquid VP: 4.09E-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):  21.71
       log Kow used: 2.95 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  35 mg/L (17 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0106 mg/L
    Wat Sol (Exper. database match) =  35.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.51E-013  atm-m3/mole
   Group Method:   4.15E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.793E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.95  (exp database)
  Log Kaw used:  -10.513  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.463
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1683
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1418  (months      )
   Biowin4 (Primary Survey Model) :   3.5980  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4868
   Biowin6 (MITI Non-Linear Model):   0.2337
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4401
 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):  5.45E-005 Pa (4.09E-007 mm Hg)
  Log Koa (Koawin est  ): 13.463
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.055 
       Octanol/air (Koa) model:  7.13 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.665 
       Mackay model           :  0.815 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 191.5611 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.670 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.74 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.619E+005
      Log Koc:  5.821 

 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 = 1.572 (BCF = 37.28)
       log Kow used: 2.95 (expkow database)

 Volatilization from Water:
    Henry LC:  4.15E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.599E+005  hours   (1.083E+004 days)
    Half-Life from Model Lake : 2.836E+006  hours   (1.181E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               5.29  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.17  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       0.0201          1.34         1000       
   Water     13.6            1.44e+003    1000       
   Soil      86              2.88e+003    1000       
   Sediment  0.304           1.3e+004     0          
     Persistence Time: 1.94e+003 hr




                    

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