ChemSpider 2D Image | 10-[3-(4-Methyl-1-piperazinyl)propyl]-10H-phenothiazine 5-oxide | C20H25N3OS

10-[3-(4-Methyl-1-piperazinyl)propyl]-10H-phenothiazine 5-oxide

  • Molecular FormulaC20H25N3OS
  • Average mass355.497 Da
  • Monoisotopic mass355.171844 Da
  • ChemSpider ID140577

More details:

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

10-(3-(4-Methyl-1-piperazinyl)propyl)-10H-phenothiazine, 5-oxide
10-[3-(4-Methyl-1-piperazinyl)propyl]-10H-phenothiazin-5-oxid [German] [ACD/IUPAC Name]
10-[3-(4-Methyl-1-piperazinyl)propyl]-10H-phenothiazine 5-oxide [ACD/IUPAC Name]
10H-Phenothiazine, 10-[3-(4-methyl-1-piperazinyl)propyl]-, 5-oxide [ACD/Index Name]
20627-44-5 [RN]
5-Oxyde de 10-[3-(4-méthyl-1-pipérazinyl)propyl]-10H-phénothiazine [French] [ACD/IUPAC Name]
10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine 5-oxide
1029439-49-3 [RN]
1029439-76-6 [RN]
1246814-60-7 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 545.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.5±3.0 kJ/mol
Flash Point: 283.9±28.7 °C
Index of Refraction: 1.698
Molar Refractivity: 104.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.00
ACD/LogD (pH 5.5): -0.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.39
ACD/LogD (pH 7.4): 1.39
ACD/BCF (pH 7.4): 4.80
ACD/KOC (pH 7.4): 71.87
Polar Surface Area: 46 Å2
Polarizability: 41.6±0.5 10-24cm3
Surface Tension: 70.2±5.0 dyne/cm
Molar Volume: 272.0±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) =  1.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.67E-010  (Modified Grain method)
    Subcooled liquid VP: 4.93E-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):  103.7
       log Kow used: 1.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  211.41 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.11E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.558E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.92  (KowWin est)
  Log Kaw used:  -15.429  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.349
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0375
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6492  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4708  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3067
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.6336
 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):  6.57E-006 Pa (4.93E-008 mm Hg)
  Log Koa (Koawin est  ): 17.349
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.456 
       Octanol/air (Koa) model:  5.48E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.943 
       Mackay model           :  0.973 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 321.4477 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.958 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.958 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.835E+004
      Log Koc:  4.584 

 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 = 0.780 (BCF = 6.022)
       log Kow used: 1.92 (estimated)

 Volatilization from Water:
    Henry LC:  9.11E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.212E+014  hours   (5.049E+012 days)
    Half-Life from Model Lake : 1.322E+015  hours   (5.508E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.18  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       1.14e-009       0.798        1000       
   Water     25.6            4.32e+003    1000       
   Soil      74.3            8.64e+003    1000       
   Sediment  0.0946          3.89e+004    0          
     Persistence Time: 2.8e+003 hr

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