ChemSpider 2D Image | 8-[3-(2-Chloro-10H-phenothiazin-10-yl)propyl]-8-azabicyclo[3.2.1]octan-3-ol | C22H25ClN2OS

8-[3-(2-Chloro-10H-phenothiazin-10-yl)propyl]-8-azabicyclo[3.2.1]octan-3-ol

  • Molecular FormulaC22H25ClN2OS
  • Average mass400.965 Da
  • Monoisotopic mass400.137604 Da
  • ChemSpider ID215591

More details:

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

8-[3-(2-Chlor-10H-phenothiazin-10-yl)propyl]-8-azabicyclo[3.2.1]octan-3-ol [German] [ACD/IUPAC Name]
8-[3-(2-Chloro-10H-phenothiazin-10-yl)propyl]-8-azabicyclo[3.2.1]octan-3-ol [ACD/IUPAC Name]
8-[3-(2-Chloro-10H-phénothiazin-10-yl)propyl]-8-azabicyclo[3.2.1]octan-3-ol [French] [ACD/IUPAC Name]
8-Azabicyclo[3.2.1]octan-3-ol, 8-[3-(2-chloro-10H-phenothiazin-10-yl)propyl]- [ACD/Index Name]
1-α-H,5-α-H-Nortropan-3-β-ol, 8-(3-(2-chlorophenothiazin-10-yl)propyl)-
73805-93-3 [RN]
8-(3-(10-(2-Chlorophenothiazinyl))propyl)pseudo-3-hydroxynortropane
8-(3-(2-Chlorophenothiazin-10-yl)propyl)-1-α-H,5-α-H-nortropan-3-β-ol
96699-71-7 [RN]

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

NCI60_004450 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 586.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.1±3.0 kJ/mol
Flash Point: 308.3±30.1 °C
Index of Refraction: 1.652
Molar Refractivity: 113.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.11
ACD/LogD (pH 5.5): 2.03
ACD/BCF (pH 5.5): 3.74
ACD/KOC (pH 5.5): 11.81
ACD/LogD (pH 7.4): 2.31
ACD/BCF (pH 7.4): 7.12
ACD/KOC (pH 7.4): 22.46
Polar Surface Area: 52 Å2
Polarizability: 44.9±0.5 10-24cm3
Surface Tension: 53.9±3.0 dyne/cm
Molar Volume: 309.7±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) =  4.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-012  (Modified Grain method)
    Subcooled liquid VP: 1.27E-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):  4.244
       log Kow used: 4.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.5617 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.15E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.492E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.52  (KowWin est)
  Log Kaw used:  -11.534  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.054
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1935
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7903  (months      )
   Biowin4 (Primary Survey Model) :   2.7221  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1723
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0815
 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):  1.69E-008 Pa (1.27E-010 mm Hg)
  Log Koa (Koawin est  ): 16.054
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  177 
       Octanol/air (Koa) model:  2.78E+003 
   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 = 162.9055 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.788 Hrs
   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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.167E+004
      Log Koc:  4.501 

 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 = 2.781 (BCF = 603.3)
       log Kow used: 4.52 (estimated)

 Volatilization from Water:
    Henry LC:  7.15E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.64E+010  hours   (6.832E+008 days)
    Half-Life from Model Lake : 1.789E+011  hours   (7.453E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              57.08  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.55  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       0.00286         1.55         1000       
   Water     7.93            1.44e+003    1000       
   Soil      83.9            2.88e+003    1000       
   Sediment  8.2             1.3e+004     0          
     Persistence Time: 2.96e+003 hr

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