ChemSpider 2D Image | Ticlopidine | C14H14ClNS

Ticlopidine

  • Molecular FormulaC14H14ClNS
  • Average mass263.786 Da
  • Monoisotopic mass263.053558 Da
  • ChemSpider ID5273

More details:

Featured data source
The Merck Index Online

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

259-498-5 [EINECS]
5-(2-Chlorbenzyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridin [German] [ACD/IUPAC Name]
5-(2-Chlorobenzyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine [ACD/IUPAC Name]
5-(2-Chlorobenzyl)-4,5,6,7-tétrahydrothiéno[3,2-c]pyridine [French] [ACD/IUPAC Name]
5-(o-Chlorobenzyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine
5-[(2-Chlorophenyl)methyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine
55142-85-3 [RN]
OM90ZUW7M1
Thieno(3,2-c)pyridine, 5-((2-chlorophenyl)methyl)-4,5,6,7-tetrahydro-
Thieno[3,2-c]pyridine, 5-[(2-chlorophenyl)methyl]-4,5,6,7-tetrahydro- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3908 [DBID]
BRN 1216802 [DBID]
C07140 [DBID]
NCGC00016872-01 [DBID]
PCR 5332 [DBID]
Prestwick0_000047 [DBID]
Prestwick1_000047 [DBID]
SPBio_002094 [DBID]
  • Miscellaneous

    • Safety:

      B01AC05 Wikidata Q420571

    • Chemical Class:

      A thienopyridine that is 4,5,6,7-tetrahydrothieno[3,2-<ital>c</ital>]pyridine in which the hydrogen attached to the nitrogen is replaced by an <ital>o</ital>-chlorobenzyl group. ChEBI CHEBI:9588

    • Therapeutical Effect:

      Fibrinolytic Agents,Platelet Aggregation Inhibitors Sean Ekins
  • Gas Chromatography

    • Retention Index (Kovats):

      2110 (estimated with error: 89) NIST Spectra mainlib_247263, replib_247517, replib_379864
      2090 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 220 C; CAS no: 55142853; 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

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

Density: 1.3±0.1 g/cm3
Boiling Point: 367.3±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.4±3.0 kJ/mol
Flash Point: 175.9±26.5 °C
Index of Refraction: 1.638
Molar Refractivity: 74.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.77
ACD/LogD (pH 5.5): 2.51
ACD/BCF (pH 5.5): 19.76
ACD/KOC (pH 5.5): 103.75
ACD/LogD (pH 7.4): 3.93
ACD/BCF (pH 7.4): 518.49
ACD/KOC (pH 7.4): 2722.83
Polar Surface Area: 31 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 51.5±3.0 dyne/cm
Molar Volume: 207.1±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) =  4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.51E-006  (Modified Grain method)
    Subcooled liquid VP: 7.05E-005 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):  38.61
       log Kow used: 4.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.729 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.66E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.852E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.35  (KowWin est)
  Log Kaw used:  -5.720  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.070
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2890
   Biowin2 (Non-Linear Model)     :   0.0121
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0800  (months      )
   Biowin4 (Primary Survey Model) :   2.9453  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2493
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4701
 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):  0.0094 Pa (7.05E-005 mm Hg)
  Log Koa (Koawin est  ): 10.070
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000319 
       Octanol/air (Koa) model:  0.00288 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0114 
       Mackay model           :  0.0249 
       Octanol/air (Koa) model:  0.187 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.7268 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.021 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0181 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.767E+004
      Log Koc:  4.678 

 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 = 2.652 (BCF = 449.2)
       log Kow used: 4.35 (estimated)

 Volatilization from Water:
    Henry LC:  4.66E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.041E+004  hours   (850.3 days)
    Half-Life from Model Lake : 2.228E+005  hours   (9282 days)

 Removal In Wastewater Treatment:
    Total removal:              47.97  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    47.51  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       0.0429          2.04         1000       
   Water     11.5            1.44e+003    1000       
   Soil      80.4            2.88e+003    1000       
   Sediment  8.02            1.3e+004     0          
     Persistence Time: 1.92e+003 hr

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