ChemSpider 2D Image | 2-Chloro-10-(beta-dimethylaminopropionyl)phenothiazine 5-oxide | C17H17ClN2O2S

2-Chloro-10-(β-dimethylaminopropionyl)phenothiazine 5-oxide

  • Molecular FormulaC17H17ClN2O2S
  • Average mass348.847 Da
  • Monoisotopic mass348.069916 Da
  • ChemSpider ID24191

More details:

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

1-(2-Chlor-5-oxido-10H-phenothiazin-10-yl)-3-(dimethylamino)-1-propanon [German] [ACD/IUPAC Name]
1-(2-Chloro-5-oxido-10H-phenothiazin-10-yl)-3-(dimethylamino)-1-propanone [ACD/IUPAC Name]
1-(2-Chloro-5-oxydo-10H-phénothiazin-10-yl)-3-(diméthylamino)-1-propanone [French] [ACD/IUPAC Name]
10H-Phenothiazine, 2-chloro-10-(3-(dimethylamino)-1-oxopropyl)-, 5-oxide
1-Propanone, 1-(2-chloro-5-oxido-10H-phenothiazin-10-yl)-3-(dimethylamino)- [ACD/Index Name]
2-Chloro-10-(β-dimethylaminopropionyl)phenothiazine 5-oxide
13420-96-7 [RN]
13421-18-6 [RN]
Acylphenothiazine
SK&F 17,910-A
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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: 595.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.8±3.0 kJ/mol
Flash Point: 314.1±30.1 °C
Index of Refraction: 1.700
Molar Refractivity: 94.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.08
ACD/LogD (pH 5.5): -0.74
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.85
ACD/BCF (pH 7.4): 1.36
ACD/KOC (pH 7.4): 20.06
Polar Surface Area: 60 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 73.2±5.0 dyne/cm
Molar Volume: 243.7±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) =  1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.14E-010  (Modified Grain method)
    Subcooled liquid VP: 6.63E-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):  194.6
       log Kow used: 1.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1056e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.71E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.920E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.77  (KowWin est)
  Log Kaw used:  -14.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.925
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4750
   Biowin2 (Non-Linear Model)     :   0.0346
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9461  (months      )
   Biowin4 (Primary Survey Model) :   3.1613  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1317
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5308
 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):  8.84E-006 Pa (6.63E-008 mm Hg)
  Log Koa (Koawin est  ): 15.925
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.339 
       Octanol/air (Koa) model:  2.07E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.925 
       Mackay model           :  0.964 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 242.4348 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.529 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): 0.945 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1832
      Log Koc:  3.263 

 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 = 0.661 (BCF = 4.586)
       log Kow used: 1.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.71E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.395E+012  hours   (2.665E+011 days)
    Half-Life from Model Lake : 6.976E+013  hours   (2.907E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       2.65e-008       1.05         1000       
   Water     28.4            1.44e+003    1000       
   Soil      71.5            2.88e+003    1000       
   Sediment  0.0884          1.3e+004     0          
     Persistence Time: 1.69e+003 hr

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