ChemSpider 2D Image | DEMETHYLCHLORPROMAZINE | C16H17ClN2S

DEMETHYLCHLORPROMAZINE

  • Molecular FormulaC16H17ClN2S
  • Average mass304.838 Da
  • Monoisotopic mass304.080109 Da
  • ChemSpider ID56605

More details:






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

10H-Phenothiazine-10-propanamine, 2-chloro-N-methyl- [ACD/Index Name]
1225-64-5 [RN]
3-(2-Chlor-10H-phenothiazin-10-yl)-N-methyl-1-propanamin [German] [ACD/IUPAC Name]
3-(2-Chloro-10H-phenothiazin-10-yl)-N-methyl-1-propanamine [ACD/IUPAC Name]
3-(2-Chloro-10H-phénothiazin-10-yl)-N-méthyl-1-propanamine [French] [ACD/IUPAC Name]
3-(2-chloro-10H-phenothiazin-10-yl)-N-methylpropan-1-amine
DEMETHYLCHLORPROMAZINE
[3-(2-chloro-10H-phenothiazin-10-yl)propyl](methyl)amine
[3-(2-chlorophenothiazin-10-yl)propyl](methyl)amine
[3-(2-Chloro-phenothiazin-10-yl)-propyl]-methyl-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

O1G7LW1I5H [DBID]
UNII:O1G7LW1I5H [DBID]
UNII-O1G7LW1I5H [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      2480 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 1225645; 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

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

Density: 1.2±0.1 g/cm3
Boiling Point: 458.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.8±3.0 kJ/mol
Flash Point: 230.9±28.7 °C
Index of Refraction: 1.628
Molar Refractivity: 88.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.75
ACD/LogD (pH 5.5): 1.91
ACD/BCF (pH 5.5): 3.03
ACD/KOC (pH 5.5): 10.19
ACD/LogD (pH 7.4): 2.36
ACD/BCF (pH 7.4): 8.48
ACD/KOC (pH 7.4): 28.49
Polar Surface Area: 41 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 46.9±3.0 dyne/cm
Molar Volume: 248.0±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) =  4.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.71E-007  (Modified Grain method)
    Subcooled liquid VP: 7.62E-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):  36.52
       log Kow used: 4.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38.9 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 :   1.11E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.976E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.11  (KowWin est)
  Log Kaw used:  -7.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.453
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4396
   Biowin2 (Non-Linear Model)     :   0.0136
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1220  (months      )
   Biowin4 (Primary Survey Model) :   3.0626  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0451
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6800
 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):  0.00102 Pa (7.62E-006 mm Hg)
  Log Koa (Koawin est  ): 11.453
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00295 
       Octanol/air (Koa) model:  0.0697 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0964 
       Mackay model           :  0.191 
       Octanol/air (Koa) model:  0.848 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 171.1844 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.750 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): 0.144 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.184E+004
      Log Koc:  4.339 

 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 = 2.461 (BCF = 289.3)
       log Kow used: 4.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.209E+005  hours   (3.837E+004 days)
    Half-Life from Model Lake : 1.005E+007  hours   (4.186E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              35.33  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.97  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       0.00508         1.48         1000       
   Water     8.95            1.44e+003    1000       
   Soil      87.5            2.88e+003    1000       
   Sediment  3.51            1.3e+004     0          
     Persistence Time: 2.7e+003 hr




                    

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