ChemSpider 2D Image | 10-(1-Azabicyclo[2.2.2]oct-3-ylmethyl)-10H-phenothiazine 5-oxide | C20H22N2OS

10-(1-Azabicyclo[2.2.2]oct-3-ylmethyl)-10H-phenothiazine 5-oxide

  • Molecular FormulaC20H22N2OS
  • Average mass338.466 Da
  • Monoisotopic mass338.145294 Da
  • ChemSpider ID142614

More details:

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

10-(1-Azabicyclo[2.2.2]oct-3-ylmethyl)-10H-phenothiazin-5-oxid [German] [ACD/IUPAC Name]
10-(1-Azabicyclo[2.2.2]oct-3-ylmethyl)-10H-phenothiazine 5-oxide [ACD/IUPAC Name]
10H-Phenothiazine, 10-(1-azabicyclo(2.2.2)oct-3-ylmethyl)-, 5-oxide (9CI)
10H-Phenothiazine, 10-(1-azabicyclo[2.2.2]oct-3-ylmethyl)-, 5-oxide [ACD/Index Name]
5-Oxyde de 10-(1-azabicyclo[2.2.2]oct-3-ylméthyl)-10H-phénothiazine [French] [ACD/IUPAC Name]
10-(1-azabicyclo[2.2.2]octan-3-ylmethyl)phenothiazine 5-oxide
10H-PHENOTHIAZINE, 10-(1-AZABICYCLO(2.2.2)OCT-3-YLMETHYL)-, 5-OXIDE(9CI)
10H-Phenothiazine, 10-(3-quinuclidinylmethyl)-, 5-oxide
40765-34-2 [RN]
5348-50-5 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 527.2±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.2±3.0 kJ/mol
Flash Point: 272.7±24.3 °C
Index of Refraction: 1.729
Molar Refractivity: 99.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.27
ACD/LogD (pH 5.5): -0.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.17
Polar Surface Area: 43 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 73.9±5.0 dyne/cm
Molar Volume: 248.1±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) =  3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-009  (Modified Grain method)
    Subcooled liquid VP: 1.25E-007 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):  6.654
       log Kow used: 3.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2229 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.178E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.44  (KowWin est)
  Log Kaw used:  -12.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.673
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1759
   Biowin2 (Non-Linear Model)     :   0.0019
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9416  (months      )
   Biowin4 (Primary Survey Model) :   2.7834  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2258
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5722
 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):  1.67E-005 Pa (1.25E-007 mm Hg)
  Log Koa (Koawin est  ): 15.673
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.18 
       Octanol/air (Koa) model:  1.16E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.867 
       Mackay model           :  0.935 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 181.4481 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.707 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.901 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.358E+004
      Log Koc:  4.729 

 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 = 1.948 (BCF = 88.63)
       log Kow used: 3.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.532E+010  hours   (3.139E+009 days)
    Half-Life from Model Lake : 8.217E+011  hours   (3.424E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              11.74  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.56  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       7.22e-007       1.41         1000       
   Water     9.31            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.689           1.3e+004     0          
     Persistence Time: 2.82e+003 hr

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