ChemSpider 2D Image | 2-Chloro-9-[3-(dimethylamino)propylidene]thioxanthene | C18H18ClNS

2-Chloro-9-[3-(dimethylamino)propylidene]thioxanthene

  • Molecular FormulaC18H18ClNS
  • Average mass315.860 Da
  • Monoisotopic mass315.084839 Da
  • ChemSpider ID580848
  • Double-bond stereo - Double-bond stereo


More details:






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

(3E)-3-(2-Chlor-9H-thioxanthen-9-yliden)-N,N-dimethyl-1-propanamin [German] [ACD/IUPAC Name]
(3E)-3-(2-Chloro-9H-thioxanthen-9-ylidene)-N,N-dimethyl-1-propanamine [ACD/IUPAC Name]
(3E)-3-(2-Chloro-9H-thioxanthén-9-ylidène)-N,N-diméthyl-1-propanamine [French] [ACD/IUPAC Name]
(3E)-3-(2-chloro-9H-thioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine
1-Propanamine, 3-(2-chloro-9H-thioxanthen-9-ylidene)-N,N-dimethyl-, (3E)- [ACD/Index Name]
2-Chloro-9-[3-(dimethylamino)propylidene]thioxanthene
2-Chloro-9-[ω-(dimethylamino)propylidene]thioxanthene
(3Z)-3-(2-chlorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine
(E)-chlorprothixene
(Z)-2-Chloro-N,N-dimethylthioxanthene-(δ9,γ)-propylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS115426 [DBID]
AIDS-115426 [DBID]
HSDB 2808 [DBID]
MK 184 [DBID]
N 714 [DBID]
N-714 [DBID]
NCGC00013683 [DBID]
NCGC00013683-02 [DBID]
NSC 18720 [DBID]
NSC169899 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      2466 (estimated with error: 89) NIST Spectra mainlib_247780, replib_246879, replib_246883, replib_119119
      2481 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 240 C; CAS no: 113597; 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
      2501 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 200 C; CAS no: 113597; Active phase: OV-1; Substrate: Chromosorb G; Data type: Kovats RI; Authors: Dubsky, H.; Hana, K.; Komarkova, M.; Rittich, B., Pouziti kovatsovych indexu pri toxikologickych analysach, Chem. Listy, 72, 1978, 980-984.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2487 (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: 113597; 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: 113597; 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
      2503.3 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 120 C; End T: 280 C; End time: 22 min; Start time: 1 min; CAS no: 113597; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Manca, D.; Ferron, L.; Weber, J-P., A System for Toxicological Screening by Capillary Gas Chromatography with Use of Drug Retention Index Based on Nitrogen-Containing Reference Compounds, Clin. Chem., 35(4), 1989, 601-607.) NIST Spectra nist ri
      2510 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 0.6 m; Column type: Packed; Heat rate: 20 K/min; Start T: 100 C; End T: 310 C; End time: 3 min; CAS no: 113597; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb G HP; Data type: Normal alkane RI; Authors: Maurer, H.; Pfleger, K., Screening procedure for detection of phenothiazine and analogous neuroleptics and their metabolites in urine using a computerized gas chromatographic-mass spectrometric technique, J. Chromatogr., 306, 1984, 125-145.) NIST Spectra nist ri
      2450 (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: 113597; 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
      2465.1 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 10 K/min; Start T: 220 C; End T: 270 C; CAS no: 113597; Active phase: OV-101; Substrate: Chromosorb (100-120 mesh); Data type: Normal alkane RI; Authors: Cailleux, A.; Turcant, A.; Premel-Cabic, A.; Allain, P., Identification and Quantitation of Neutral and Basic Drugs in Blood By Gas Chromatography and Mass Spectrometry, J. Chromatogr. Sci., 19, 1981, 163-176.) NIST Spectra nist ri
      2449.5 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 113597; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W AW HMDS; Data type: Normal alkane RI; Authors: de Leenheer, A., Gas-liquid chromatography of phenothiazine derivatives and related compounds, J. Chromatogr., 77, 1973, 339-350.) NIST Spectra nist ri
      2519.2 (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: 113597; 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
      2499.9 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 15 K/min; Start T: 120 C; End T: 320 C; End time: 1 min; Start time: 1 min; CAS no: 113597; Active phase: HP-5; Phase thickness: 0.17 um; Data type: Normal alkane RI; Authors: Lillsunde, P.; Michelson, L.; Forsstrom, T.; Korte, T.; Schultz, E.; Ariniemi, K.; Portman, M.; Sihvonen, M.-L.; Seppala, T., Comprehensive drug screening in blood for detecting abused drugs or drugs potentially hazardous for traffic safety, Forensic Sci. Int., 77, 1996, 191-210.) NIST Spectra nist ri
      2493.9 (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: 113597; 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
      2494.7 (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: 113597; 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
    • Retention Index (Linear):

      2452 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column length: 12 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 120 C; End T: 250 C; CAS no: 113597; Active phase: CBP-1; Carrier gas: N2; Data type: Linear RI; Authors: Oyama, N.; Sano, T.; Syoyama, M.; Maeda, K., Studies on systematic analysis of poisonous compounds in forensic chemistry. II. Application of capillary column gas chromatography to substance identification by means of retention indices, Eisei Kagaku, 33(5), 1987, 342-348.) NIST Spectra nist ri
      2460 (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: 5 K/min; Start T: 100 C; End T: 295 C; CAS no: 113597; Active phase: SE-30; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Anderson, W.H.; Stafford, D.T., Applications of capillary gas chromatography in routine toxicological analyses, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 6, 1983, 247-254.) 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: 435.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.1±3.0 kJ/mol
Flash Point: 216.9±28.7 °C
Index of Refraction: 1.683
Molar Refractivity: 95.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.05
ACD/LogD (pH 5.5): 2.51
ACD/BCF (pH 5.5): 9.20
ACD/KOC (pH 5.5): 24.42
ACD/LogD (pH 7.4): 3.83
ACD/BCF (pH 7.4): 194.09
ACD/KOC (pH 7.4): 515.51
Polar Surface Area: 29 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 54.9±3.0 dyne/cm
Molar Volume: 251.5±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) =  5.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.5E-007  (Modified Grain method)
    Subcooled liquid VP: 7.29E-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):  1.988
       log Kow used: 5.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.44224 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.70E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.317E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.51  (KowWin est)
  Log Kaw used:  -5.562  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.072
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2805
   Biowin2 (Non-Linear Model)     :   0.0039
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0732  (months      )
   Biowin4 (Primary Survey Model) :   3.0034  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1540
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0364
 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):  0.000972 Pa (7.29E-006 mm Hg)
  Log Koa (Koawin est  ): 11.072
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00309 
       Octanol/air (Koa) model:  0.029 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.1 
       Mackay model           :  0.198 
       Octanol/air (Koa) model:  0.699 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 296.0343 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.014 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    63.295830 E-17 cm3/molecule-sec
      Half-Life =     0.018 Days (at 7E11 mol/cm3)
      Half-Life =     26.072 Min
   Fraction sorbed to airborne particulates (phi): 0.149 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.689E+005
      Log Koc:  5.430 

 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 = 3.543 (BCF = 3489)
       log Kow used: 5.51 (estimated)

 Volatilization from Water:
    Henry LC:  6.7E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.553E+004  hours   (647.2 days)
    Half-Life from Model Lake : 1.696E+005  hours   (7066 days)

 Removal In Wastewater Treatment:
    Total removal:              88.41  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.66  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       0.00465         0.29         1000       
   Water     5.36            1.44e+003    1000       
   Soil      47.8            2.88e+003    1000       
   Sediment  46.8            1.3e+004     0          
     Persistence Time: 2.93e+003 hr




                    

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