ChemSpider 2D Image | benzydamine | C19H23N3O

benzydamine

  • Molecular FormulaC19H23N3O
  • Average mass309.405 Da
  • Monoisotopic mass309.184113 Da
  • ChemSpider ID12036

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1927
1-Benzyl-1H-indazol-3-yl 3-(Dimethylamino)propyl Ether
1-Benzyl-3-[3-(dimethylamino)propoxy]-1H-indazole
1-Propanamine, N,N-dimethyl-3-((1-(phenylmethyl)-1H-indazol-3-yl)oxy)-
1-Propanamine, N,N-dimethyl-3-[[1-(phenylmethyl)-1H-indazol-3-yl]oxy]- [ACD/Index Name]
211-388-8 [EINECS]
3-[(1-Benzyl-1H-indazol-3-yl)oxy]-N,N-dimethyl-1-propanamin [German] [ACD/IUPAC Name]
3-[(1-Benzyl-1H-indazol-3-yl)oxy]-N,N-dimethyl-1-propanamine [ACD/IUPAC Name]
3-[(1-Benzyl-1H-indazol-3-yl)oxy]-N,N-diméthyl-1-propanamine [French] [ACD/IUPAC Name]
3-[(1-Benzyl-1H-indazol-3-yl)oxy]-N,N-dimethylpropan-1-amin
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0896536 [DBID]
C 1523 [DBID]
NCGC00016397-01 [DBID]
Prestwick0_000297 [DBID]
Prestwick1_000297 [DBID]
SPBio_002453 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      A01AD02 Wikidata Q793143
      G02CC03 Wikidata Q793143
      M01AX07 Wikidata Q793143
      M02AA05 Wikidata Q793143
    • Chemical Class:

      A member of the class of indazoles carrying benzyl and 3-(dimethylamino)propyl groups at positions 1 and 3 respectively. A locally-acting nonsteroidal anti-inflammatory drug that also exhibits local a naesthetic and analgesic properties. ChEBI CHEBI:94563
  • Gas Chromatography
    • Retention Index (Kovats):

      2465 (estimated with error: 89) NIST Spectra mainlib_247226, replib_119855
      2391 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 240 C; CAS no: 642728; 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
      2414 (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: 642728; 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
      2410 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 6 ft; Column type: Packed; CAS no: 642728; 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
    • Retention Index (Normal Alkane):

      2368 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 642728; 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: 642728; 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
      2350 (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: 642728; 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
      2390 (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: 642728; 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

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

Density: 1.1±0.1 g/cm3
Boiling Point: 474.4±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.8±3.0 kJ/mol
Flash Point: 240.7±25.9 °C
Index of Refraction: 1.580
Molar Refractivity: 94.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.78
ACD/LogD (pH 5.5): 0.89
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.02
ACD/LogD (pH 7.4): 2.00
ACD/BCF (pH 7.4): 6.81
ACD/KOC (pH 7.4): 39.31
Polar Surface Area: 30 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 40.4±7.0 dyne/cm
Molar Volume: 284.0±7.0 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) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.36E-008  (Modified Grain method)
    BP  (exp database):  160 @ 0.05 mm Hg deg C
    Subcooled liquid VP: 1.48E-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):  27.76
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.5904 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.21E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.394E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -8.882  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.092
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6550
   Biowin2 (Non-Linear Model)     :   0.6081
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2245  (months      )
   Biowin4 (Primary Survey Model) :   3.1953  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0694
   Biowin6 (MITI Non-Linear Model):   0.0256
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7900
 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):  0.000197 Pa (1.48E-006 mm Hg)
  Log Koa (Koawin est  ): 13.092
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0152 
       Octanol/air (Koa) model:  3.03 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.354 
       Mackay model           :  0.549 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 296.0214 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.015 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.452 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.147E+004
      Log Koc:  4.618 

 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 = 2.545 (BCF = 350.4)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  3.21E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.208E+007  hours   (1.337E+006 days)
    Half-Life from Model Lake :   3.5E+008  hours   (1.458E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              40.46  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    40.06  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       0.000249        0.867        1000       
   Water     8.25            1.44e+003    1000       
   Soil      87.6            2.88e+003    1000       
   Sediment  4.11            1.3e+004     0          
     Persistence Time: 2.96e+003 hr




                    

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