ChemSpider 2D Image | thioproperazine | C22H30N4O2S2

thioproperazine

  • Molecular FormulaC22H30N4O2S2
  • Average mass446.629 Da
  • Monoisotopic mass446.181030 Da
  • ChemSpider ID9058

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

10H-Phenothiazine-2-sulfonamide, N,N-dimethyl-10-[3-(4-methyl-1-piperazinyl)propyl]- [ACD/Index Name]
206-262-4 [EINECS]
2-Dimethylsulfamoyl-10-[3'-(4''-piperazino)propyl]phenothiazine
316-81-4 [RN]
911
MFCD00867741
N,N-Dimethyl-10-[3-(4-methyl-1-piperazinyl)propyl]-10H-phenothiazin-2-sulfonamid [German] [ACD/IUPAC Name]
N,N-Dimethyl-10-[3-(4-methyl-1-piperazinyl)propyl]-10H-phenothiazine-2-sulfonamide [ACD/IUPAC Name]
N,N-Diméthyl-10-[3-(4-méthyl-1-pipérazinyl)propyl]-10H-phénothiazine-2-sulfonamide [French] [ACD/IUPAC Name]
N,N-Dimethyl-10-[3-(4-methyl-1-piperazinyl)propyl]phenothiazine-2-sulfonamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Prestwick0_000149 [DBID]
Prestwick1_000149 [DBID]
RP 7843 [DBID]
SKF 5883 [DBID]
SPBio_002197 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 612.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 90.9±3.0 kJ/mol
Flash Point: 324.0±34.3 °C
Index of Refraction: 1.616
Molar Refractivity: 126.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.17
ACD/LogD (pH 5.5): 1.40
ACD/BCF (pH 5.5): 1.90
ACD/KOC (pH 5.5): 12.07
ACD/LogD (pH 7.4): 3.12
ACD/BCF (pH 7.4): 98.20
ACD/KOC (pH 7.4): 623.34
Polar Surface Area: 81 Å2
Polarizability: 50.0±0.5 10-24cm3
Surface Tension: 48.3±3.0 dyne/cm
Molar Volume: 360.8±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) =  3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.49E-012  (Modified Grain method)
    Subcooled liquid VP: 5.76E-010 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):  2.291
       log Kow used: 3.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  113.87 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.46E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.387E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (KowWin est)
  Log Kaw used:  -14.651  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.851
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0809
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4478  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3394  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5852
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.6973
 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):  7.68E-008 Pa (5.76E-010 mm Hg)
  Log Koa (Koawin est  ): 17.851
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  39.1 
       Octanol/air (Koa) model:  1.74E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 310.5627 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.797 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.904E+005
      Log Koc:  5.463 

 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 = 1.764 (BCF = 58.04)
       log Kow used: 3.20 (estimated)

 Volatilization from Water:
    Henry LC:  5.46E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.266E+013  hours   (9.442E+011 days)
    Half-Life from Model Lake : 2.472E+014  hours   (1.03E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               7.80  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.66  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       2.66e-007       0.827        1000       
   Water     5.77            4.32e+003    1000       
   Soil      94              8.64e+003    1000       
   Sediment  0.275           3.89e+004    0          
     Persistence Time: 7.02e+003 hr




                    

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