ChemSpider 2D Image | chloracyzine | C19H21ClN2OS

chloracyzine

  • Molecular FormulaC19H21ClN2OS
  • Average mass360.901 Da
  • Monoisotopic mass360.106323 Da
  • ChemSpider ID12564

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

1-(2-Chlor-10H-phenothiazin-10-yl)-3-(diethylamino)-1-propanon [German] [ACD/IUPAC Name]
1-(2-Chloro-10H-phenothiazin-10-yl)-3-(diethylamino)-1-propanone [ACD/IUPAC Name]
1-(2-Chloro-10H-phénothiazin-10-yl)-3-(diéthylamino)-1-propanone [French] [ACD/IUPAC Name]
1-(2-Chloro-10H-phenothiazin-10-yl)-3-(diethylamino)propan-1-one
10-(b-Diethylaminopropionyl)-2-chlorophenothiazine
1319
1-Propanone, 1-(2-chloro-10H-phenothiazin-10-yl)-3-(diethylamino)- [ACD/Index Name]
2-ChIoro-10-(N,N-diethyl-b-alanyl)phenothiazine
2-Chloro-10-(b-diethylaminopropionyl)phenothiazine
2-Chloro-10-[3-(diethylamino)-1-oxopropyl]-10H-phenothiazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

G 020 [DBID]
BRN 0042353 [DBID]
G-020 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 553.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.5±3.0 kJ/mol
Flash Point: 288.8±30.1 °C
Index of Refraction: 1.621
Molar Refractivity: 101.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.30
ACD/LogD (pH 5.5): 1.31
ACD/BCF (pH 5.5): 1.09
ACD/KOC (pH 5.5): 5.01
ACD/LogD (pH 7.4): 2.27
ACD/BCF (pH 7.4): 9.76
ACD/KOC (pH 7.4): 45.01
Polar Surface Area: 49 Å2
Polarizability: 40.4±0.5 10-24cm3
Surface Tension: 50.6±3.0 dyne/cm
Molar Volume: 289.6±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) =  3.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.84E-009  (Modified Grain method)
    Subcooled liquid VP: 1.85E-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):  4.811
       log Kow used: 3.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.979 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 :   4.78E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.803E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.56  (KowWin est)
  Log Kaw used:  -9.709  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.269
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4692
   Biowin2 (Non-Linear Model)     :   0.0293
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9194  (months      )
   Biowin4 (Primary Survey Model) :   3.1439  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0687
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4788
 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):  2.47E-005 Pa (1.85E-007 mm Hg)
  Log Koa (Koawin est  ): 13.269
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.122 
       Octanol/air (Koa) model:  4.56 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.815 
       Mackay model           :  0.907 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.5832 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.634 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): 0.861 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.218E+004
      Log Koc:  4.508 

 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 = 2.044 (BCF = 110.8)
       log Kow used: 3.56 (estimated)

 Volatilization from Water:
    Henry LC:  4.78E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.327E+008  hours   (9.695E+006 days)
    Half-Life from Model Lake : 2.538E+009  hours   (1.058E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              14.47  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.27  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       0.000166        1.25         1000       
   Water     9.12            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.913           1.3e+004     0          
     Persistence Time: 2.83e+003 hr




                    

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