ChemSpider 2D Image | Trazodone | C19H22ClN5O

Trazodone

  • Molecular FormulaC19H22ClN5O
  • Average mass371.864 Da
  • Monoisotopic mass371.151276 Da
  • ChemSpider ID5332

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1,2,4-Triazolo(4,3-a)pyridin-3(2H)-one, 2-(3-(4-(3-chlorophenyl)-1-piperazinyl)propyl)-
1,2,4-Triazolo[4,3-a]pyridin-3(2H)-one, 2-[3-[4-(3-chlorophenyl)-1-piperazinyl]propyl]- [ACD/Index Name]
19794-93-5 [RN]
2-{3-[4-(3-Chlorophenyl)-1-piperazinyl]propyl}[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one [ACD/IUPAC Name]
2-{3-[4-(3-Chlorophényl)-1-pipérazinyl]propyl}[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one [French] [ACD/IUPAC Name]
2-{3-[4-(3-Chlorophenyl)piperazin-1-yl]propyl}[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one
2-{3-[4-(3-Chlorphenyl)-1-piperazinyl]propyl}[1,2,4]triazolo[4,3-a]pyridin-3(2H)-on [German] [ACD/IUPAC Name]
246-855-5 [EINECS]
2878
trazodona [Spanish] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Spectrum_001424 [DBID]
AF-1161 [DBID]
BRN 0628010 [DBID]
C07156 [DBID]
DivK1c_000196 [DBID]
KBio1_000196 [DBID]
KBio2_001904 [DBID]
KBio2_004472 [DBID]
KBio2_007040 [DBID]
KBio3_002540 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      IRRITANT Matrix Scientific 093114
      N06AX05 Wikidata Q411457
    • Chemical Class:

      An <element>N</element>-arylpiperazine in which one nitrogen is substituted by a 3-chlorophenyl group, while the other is substituted by a 3-(3-oxo[1,2,4]triazolo[4,3-<ital>a</ital>]pyridin-2(3<elemen t>H</element>)-yl)propyl group. ChEBI CHEBI:9654
  • Gas Chromatography
    • Retention Index (Kovats):

      3144 (estimated with error: 89) NIST Spectra mainlib_248796, replib_379596, replib_75248, replib_333345, replib_247211
      3345 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 12 m; Column type: Capillary; Heat rate: 30 K/min; Start T: 100 C; End T: 310 C; End time: 8 min; Start time: 3 min; CAS no: 19794935; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Kovats RI; Authors: Bickeboeller-Friedrich, J.; Maurer, H.H., Screening for detection of new antidepressants, neuroleptics, hypnotics, and their metabolites in urine by GC-MS developed using rat liver microsomes, Ther. Drug Monit., 23(1), 2001, 61-70.) NIST Spectra nist ri
      3300 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 280 C; CAS no: 19794935; 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):

      3345 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Packed; CAS no: 19794935; Active phase: OV-101; Data type: Normal alkane RI; Authors: Maurer, H.; Pfleger, K., Screening procedure for detection of antidepressants and their metabolites in urine using a computerized gas chromatographic-mass spectrometric technique, J. Chromatogr., 305, 1984, 309-323.) NIST Spectra nist ri
      3311.4 (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: 19794935; 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
      3298.4 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Description: 70 0C (0.7 min) ^ 20 0C/min -> 140 0C ^ 10 0C/min -> 290 0C (9.5 min); CAS no: 19794935; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rasanen, I.; Ojanpera, I.; Vartiovaara, J.; Vuori, E.; Sunila, P., The advantage of dual-column approach and retention indices combined with refined reporting in gas chromatographic drug screening, J. Hi. Res. Chromatogr., 19, 1996, 313-321.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 528.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.3±3.0 kJ/mol
Flash Point: 273.4±32.9 °C
Index of Refraction: 1.671
Molar Refractivity: 104.2±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.66
ACD/LogD (pH 5.5): 1.17
ACD/BCF (pH 5.5): 1.91
ACD/KOC (pH 5.5): 19.53
ACD/LogD (pH 7.4): 2.59
ACD/BCF (pH 7.4): 49.87
ACD/KOC (pH 7.4): 509.86
Polar Surface Area: 42 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 55.1±7.0 dyne/cm
Molar Volume: 278.8±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) =  3.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.03E-009  (Modified Grain method)
    MP  (exp database):  87 deg C
    Subcooled liquid VP: 3.16E-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):  8.239
       log Kow used: 3.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  107.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.769E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.21  (KowWin est)
  Log Kaw used:  -13.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.358
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0224
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6612  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5699  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2729
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7938
 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):  4.21E-006 Pa (3.16E-008 mm Hg)
  Log Koa (Koawin est  ): 16.358
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.712 
       Octanol/air (Koa) model:  5.6E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.963 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 315.8389 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.383 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.810000 E-17 cm3/molecule-sec
      Half-Life =     1.415 Days (at 7E11 mol/cm3)
      Half-Life =     33.956 Hrs
   Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.845E+004
      Log Koc:  4.685 

 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 = 1.773 (BCF = 59.36)
       log Kow used: 3.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.489E+011  hours   (2.704E+010 days)
    Half-Life from Model Lake : 7.079E+012  hours   (2.949E+011 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       8.78e-009       0.794        1000       
   Water     5.73            4.32e+003    1000       
   Soil      94              8.64e+003    1000       
   Sediment  0.28            3.89e+004    0          
     Persistence Time: 7.04e+003 hr




                    

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