ChemSpider 2D Image | PROCHLORPERAZINE SULFOXIDE | C20H24ClN3OS

PROCHLORPERAZINE SULFOXIDE

  • Molecular FormulaC20H24ClN3OS
  • Average mass389.942 Da
  • Monoisotopic mass389.132874 Da
  • ChemSpider ID2341182

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

10078-27-0 [RN]
10H-Phenothiazine, 2-chloro-10-(3-(4-methyl-1-piperazinyl)propyl)-, 5-oxide
10H-Phenothiazine, 2-chloro-10-[3-(4-methyl-1-piperazinyl)propyl]-, 5-oxide [ACD/Index Name]
2-Chlor-10-[3-(4-methyl-1-piperazinyl)propyl]-10H-phenothiazin-5-oxid [German] [ACD/IUPAC Name]
2-Chloro-10-(3-(4-methyl-1-piperazinyl)propyl)-10H-phenothiazine 5-oxide
2-Chloro-10-[3-(4-methyl-1-piperazinyl)propyl]-10H-phenothiazine 5-oxide [ACD/IUPAC Name]
5-Oxyde de 2-chloro-10-[3-(4-méthyl-1-pipérazinyl)propyl]-10H-phénothiazine [French] [ACD/IUPAC Name]
PROCHLORPERAZINE SULFOXIDE
10H-Phenothiazine,2-chloro-10-[3-(4-methyl-1-piperazinyl)propyl]-, 5-oxide
1189943-37-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

0A09U0GEU1 [DBID]
UNII:0A09U0GEU1 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 569.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.5±3.0 kJ/mol
    Flash Point: 298.3±30.1 °C
    Index of Refraction: 1.703
    Molar Refractivity: 109.8±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.60
    ACD/LogD (pH 5.5): 0.55
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.22
    ACD/LogD (pH 7.4): 2.26
    ACD/BCF (pH 7.4): 22.22
    ACD/KOC (pH 7.4): 217.07
    Polar Surface Area: 46 Å2
    Polarizability: 43.5±0.5 10-24cm3
    Surface Tension: 72.2±5.0 dyne/cm
    Molar Volume: 282.9±5.0 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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.26E-010  (Modified Grain method)
    Subcooled liquid VP: 2.32E-008 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):  83.01
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1813e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.47E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.397E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -14.738  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.828
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1653
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3999  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3205  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4224
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.4871
 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):  3.09E-006 Pa (2.32E-008 mm Hg)
  Log Koa (Koawin est  ): 17.828
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.97 
       Octanol/air (Koa) model:  1.65E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.972 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 337.9494 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.788 Min
   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): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.83E+004
      Log Koc:  4.452 

 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 = 1.678 (BCF = 47.61)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  4.47E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.586E+013  hours   (1.078E+012 days)
    Half-Life from Model Lake : 2.822E+014  hours   (1.176E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               6.53  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  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       4.96e-009       0.754        1000       
   Water     6.31            4.32e+003    1000       
   Soil      93.5            8.64e+003    1000       
   Sediment  0.224           3.89e+004    0          
     Persistence Time: 6.75e+003 hr

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