ChemSpider 2D Image | 2-Chloro-10-(3-(4-adamant-2-ylpiperazinyl)propyl)phenothiazine | C29H36ClN3S

2-Chloro-10-(3-(4-adamant-2-ylpiperazinyl)propyl)phenothiazine

  • Molecular FormulaC29H36ClN3S
  • Average mass494.134 Da
  • Monoisotopic mass493.231842 Da
  • ChemSpider ID56602

More details:

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

10-{3-[4-(Adamantan-2-yl)-1-piperazinyl]propyl}-2-chlor-10H-phenothiazin [German] [ACD/IUPAC Name]
10-{3-[4-(Adamantan-2-yl)-1-piperazinyl]propyl}-2-chloro-10H-phenothiazine [ACD/IUPAC Name]
10-{3-[4-(Adamantan-2-yl)-1-pipérazinyl]propyl}-2-chloro-10H-phénothiazine [French] [ACD/IUPAC Name]
10H-Phenothiazine, 2-chloro-10-(3-(4-tricyclo(3.3.1.1(3,7))dec-2-yl-1-piperazinyl)propyl)-
10H-Phenothiazine, 2-chloro-10-[3-(4-tricyclo[3.3.1.13,7]dec-2-yl-1-piperazinyl)propyl]- [ACD/Index Name]
2-Chloro-10-(3-(4-adamant-2-ylpiperazinyl)propyl)phenothiazine
2-Chloro-10-(3-(4-tricyclo(3.3.1.1(3,7))dec-2-yl-1-piperazinyl)propyl)-10H-phenothiazine
10-[3-[4-(2-adamantyl)-1-piperazinyl]propyl]-2-chlorophenothiazine
10-[3-[4-(2-adamantyl)piperazin-1-yl]propyl]-2-chlorophenothiazine
57942-72-0 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 635.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.9±3.0 kJ/mol
Flash Point: 338.1±31.5 °C
Index of Refraction: 1.637
Molar Refractivity: 143.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 7.50
ACD/LogD (pH 5.5): 4.68
ACD/BCF (pH 5.5): 541.68
ACD/KOC (pH 5.5): 631.41
ACD/LogD (pH 7.4): 6.38
ACD/BCF (pH 7.4): 27686.52
ACD/KOC (pH 7.4): 32273.20
Polar Surface Area: 35 Å2
Polarizability: 56.9±0.5 10-24cm3
Surface Tension: 50.3±3.0 dyne/cm
Molar Volume: 400.3±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) =  6.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.32E-012  (Modified Grain method)
    Subcooled liquid VP: 5.43E-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):  0.009549
       log Kow used: 6.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.019671 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 :   7.77E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.580E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.93  (KowWin est)
  Log Kaw used:  -10.498  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.428
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2149
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1696  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.1702  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5719
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.8103
 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):  7.24E-008 Pa (5.43E-010 mm Hg)
  Log Koa (Koawin est  ): 17.428
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  41.4 
       Octanol/air (Koa) model:  6.58E+004 
   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 = 330.4570 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.304 Min
   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    :  6.639E+006
      Log Koc:  6.822 

 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 = 4.638 (BCF = 4.347e+004)
       log Kow used: 6.93 (estimated)

 Volatilization from Water:
    Henry LC:  7.77E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.675E+009  hours   (6.979E+007 days)
    Half-Life from Model Lake : 1.827E+010  hours   (7.614E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.81  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.03  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       0.00123         0.771        1000       
   Water     0.739           4.32e+003    1000       
   Soil      49.1            8.64e+003    1000       
   Sediment  50.2            3.89e+004    0          
     Persistence Time: 1.28e+004 hr

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