ChemSpider 2D Image | Chlorproethazine | C19H23ClN2S


  • Molecular FormulaC19H23ClN2S
  • Average mass346.917 Da
  • Monoisotopic mass346.127045 Da
  • ChemSpider ID59173

More details:

Featured data source

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

10H-Phenothiazine-10-propanamine, 2-chloro-N,N-diethyl- [ACD/Index Name]
201-510-8 [EINECS]
225-018-8 [EINECS]
3-(2-Chlor-10H-phenothiazin-10-yl)-N,N-diethyl-1-propanamin [German] [ACD/IUPAC Name]
3-(2-Chloro-10H-phenothiazin-10-yl)-N,N-diethyl-1-propanamine [ACD/IUPAC Name]
3-(2-Chloro-10H-phénothiazin-10-yl)-N,N-diéthyl-1-propanamine [French] [ACD/IUPAC Name]
4611-02-3 [RN]

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

NSC169470 [DBID]
RP 4909 [DBID]
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      2617 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 84015; 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
      2615.7 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 84015; 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

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

Density: 1.2±0.1 g/cm3
Boiling Point: 473.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.7±3.0 kJ/mol
Flash Point: 240.1±28.7 °C
Index of Refraction: 1.606
Molar Refractivity: 102.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.27
ACD/LogD (pH 5.5): 2.90
ACD/BCF (pH 5.5): 16.96
ACD/KOC (pH 5.5): 34.95
ACD/LogD (pH 7.4): 3.34
ACD/BCF (pH 7.4): 47.36
ACD/KOC (pH 7.4): 97.59
Polar Surface Area: 32 Å2
Polarizability: 40.4±0.5 10-24cm3
Surface Tension: 45.1±3.0 dyne/cm
Molar Volume: 295.9±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) =  5.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.96E-008  (Modified Grain method)
    Subcooled liquid VP: 1.93E-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):  1.964
       log Kow used: 5.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2007 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 :   4.30E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.153E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.30  (KowWin est)
  Log Kaw used:  -6.755  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.055
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0605
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7497  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6706  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1892
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9598
 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):  0.000257 Pa (1.93E-006 mm Hg)
  Log Koa (Koawin est  ): 12.055
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0117 
       Octanol/air (Koa) model:  0.279 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.296 
       Mackay model           :  0.483 
       Octanol/air (Koa) model:  0.957 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 190.6265 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.673 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.290830 E-17 cm3/molecule-sec
      Half-Life =     3.940 Days (at 7E11 mol/cm3)
      Half-Life =     94.571 Hrs
   Fraction sorbed to airborne particulates (phi): 0.389 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.468E+004
      Log Koc:  4.976 

 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 = 3.380 (BCF = 2401)
       log Kow used: 5.30 (estimated)

 Volatilization from Water:
    Henry LC:  4.3E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.536E+005  hours   (1.057E+004 days)
    Half-Life from Model Lake : 2.767E+006  hours   (1.153E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              85.18  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.45  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       0.00454         1.33         1000       
   Water     2.86            4.32e+003    1000       
   Soil      70.7            8.64e+003    1000       
   Sediment  26.5            3.89e+004    0          
     Persistence Time: 8.06e+003 hr


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