ChemSpider 2D Image | 10-{3-[4-(2-Hydroxyethyl)piperazin-4-ium-1-yl]propyl}-2-propionyl-10H-phenothiazin-10-ium | C24H33N3O2S

10-{3-[4-(2-Hydroxyethyl)piperazin-4-ium-1-yl]propyl}-2-propionyl-10H-phenothiazin-10-ium

  • Molecular FormulaC24H33N3O2S
  • Average mass427.602 Da
  • Monoisotopic mass427.228241 Da
  • ChemSpider ID21240256

  • Charge - Charge

More details:

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

10-{3-[4-(2-Hydroxyethyl)piperazin-4-ium-1-yl]propyl}-2-propionyl-10H-phenothiazin-10-ium [ACD/IUPAC Name]
10-{3-[4-(2-Hydroxyethyl)piperazin-4-ium-1-yl]propyl}-2-propionyl-10H-phenothiazin-10-ium [German] [ACD/IUPAC Name]
10-{3-[4-(2-Hydroxyéthyl)pipérazin-4-ium-1-yl]propyl}-2-propionyl-10H-phénothiazin-10-ium [French] [ACD/IUPAC Name]
1-Propanone, 1-[10-[3-[4-(2-hydroxyethyl)-1-piperazinyl]propyl]-10H-phenothiazin-2-yl]-, conjugate diacid [ACD/Index Name]

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

Density:
Boiling Point: 616.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.2±3.0 kJ/mol
Flash Point: 326.9±31.5 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.75
ACD/LogD (pH 5.5): 1.63
ACD/BCF (pH 5.5): 3.48
ACD/KOC (pH 5.5): 23.63
ACD/LogD (pH 7.4): 3.25
ACD/BCF (pH 7.4): 143.13
ACD/KOC (pH 7.4): 970.53
Polar Surface Area: 75 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-014  (Modified Grain method)
    Subcooled liquid VP: 2.37E-012 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):  2.342
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1931.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.582E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (KowWin est)
  Log Kaw used:  -18.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.501
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0947
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6318  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4769  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0963
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.7193
 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):  3.16E-010 Pa (2.37E-012 mm Hg)
  Log Koa (Koawin est  ): 21.501
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.49E+003 
       Octanol/air (Koa) model:  7.78E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 341.5392 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.548 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.049E+004
      Log Koc:  4.021 

 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 = 0.384 (BCF = 2.423)
       log Kow used: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.147E+016  hours   (2.978E+015 days)
    Half-Life from Model Lake : 7.797E+017  hours   (3.249E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               9.87  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.72  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       1.91e-008       0.752        1000       
   Water     5.25            4.32e+003    1000       
   Soil      94.4            8.64e+003    1000       
   Sediment  0.366           3.89e+004    0          
     Persistence Time: 7.31e+003 hr

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