ChemSpider 2D Image | 3-(2-Chloro-9H-thioxanthen-9-ylidene)-N,N-dimethyl-1-propanaminium | C18H19ClNS

3-(2-Chloro-9H-thioxanthen-9-ylidene)-N,N-dimethyl-1-propanaminium

  • Molecular FormulaC18H19ClNS
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5294126

  • Charge - Charge

More details:

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

1-Propanaminium, 3-(2-chloro-9H-thioxanthen-9-ylidene)-N,N-dimethyl- [ACD/Index Name]
3-(2-Chlor-9H-thioxanthen-9-yliden)-N,N-dimethyl-1-propanaminium [German] [ACD/IUPAC Name]
3-(2-Chloro-9H-thioxanthen-9-ylidene)-N,N-dimethyl-1-propanaminium [ACD/IUPAC Name]
3-(2-Chloro-9H-thioxanthén-9-ylidène)-N,N-diméthyl-1-propanaminium [French] [ACD/IUPAC Name]
3-(2-chloro-9H-thioxanthen-9-ylidene)-N,N-dimethylpropan-1-aminium
chlorprothixene cation
chlorprothixene(1+)

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

ZINC00001137 [DBID]
  • Miscellaneous

    • Chemical Class:

      A tertiary ammonium ion that is the conjugate acid of chlorprothixene resulting from the protonation of the tertiary amino group; major species at pH 7.3. ChEBI CHEBI:180503

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

No predicted properties have been calculated for this compound.

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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