ChemSpider 2D Image | Dacemazine [INN] | C16H16N2OS

Dacemazine [INN]

  • Molecular FormulaC16H16N2OS
  • Average mass284.376 Da
  • Monoisotopic mass284.098328 Da
  • ChemSpider ID62079

More details:






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

Dacemazine [INN]
10-(Dimethylamino)acetyl-10H-phenothiazine
2-(Dimethylamino)-1-(10H-phenothiazin-10-yl)ethanon [German] [ACD/IUPAC Name]
2-(Dimethylamino)-1-(10H-phenothiazin-10-yl)ethanone [ACD/IUPAC Name]
2-(Diméthylamino)-1-(10H-phénothiazin-10-yl)éthanone [French] [ACD/IUPAC Name]
4-27-00-01272 [Beilstein]
518-61-6 [RN]
Ahistan
Dacemazina [Spanish]
Dacemazinum [Latin]
More...

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

BRN 0027765 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 484.9±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.0±3.0 kJ/mol
Flash Point: 247.0±25.7 °C
Index of Refraction: 1.649
Molar Refractivity: 83.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.47
ACD/LogD (pH 5.5): 1.82
ACD/BCF (pH 5.5): 6.68
ACD/KOC (pH 5.5): 55.14
ACD/LogD (pH 7.4): 3.09
ACD/BCF (pH 7.4): 122.54
ACD/KOC (pH 7.4): 1011.40
Polar Surface Area: 49 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 52.8±3.0 dyne/cm
Molar Volume: 228.1±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) =  2.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.81E-008  (Modified Grain method)
    Subcooled liquid VP: 2.82E-006 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):  22.37
       log Kow used: 2.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1538.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.32E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.474E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.01  (KowWin est)
  Log Kaw used:  -9.468  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.478
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6171
   Biowin2 (Non-Linear Model)     :   0.3633
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2617  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3549  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0239
   Biowin6 (MITI Non-Linear Model):   0.0147
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7032
 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):  0.000376 Pa (2.82E-006 mm Hg)
  Log Koa (Koawin est  ): 11.478
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00798 
       Octanol/air (Koa) model:  0.0738 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.224 
       Mackay model           :  0.39 
       Octanol/air (Koa) model:  0.855 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.2957 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.421 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.307 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6332
      Log Koc:  3.802 

 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 = 0.851 (BCF = 7.092)
       log Kow used: 2.01 (estimated)

 Volatilization from Water:
    Henry LC:  8.32E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.187E+008  hours   (4.945E+006 days)
    Half-Life from Model Lake : 1.295E+009  hours   (5.394E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.16  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       0.000109        2.84         1000       
   Water     22.9            900          1000       
   Soil      77.1            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 1.43e+003 hr




                    

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