ChemSpider 2D Image | Dioxopromethazine | C17H20N2O2S

Dioxopromethazine

  • Molecular FormulaC17H20N2O2S
  • Average mass316.418 Da
  • Monoisotopic mass316.124542 Da
  • ChemSpider ID56726

More details:

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

1-(5,5-Dioxido-10H-phenothiazin-10-yl)-N,N-dimethyl-2-propanamin [German] [ACD/IUPAC Name]
1-(5,5-Dioxido-10H-phenothiazin-10-yl)-N,N-dimethyl-2-propanamine [ACD/IUPAC Name]
1-(5,5-Dioxido-10H-phenothiazin-10-yl)-N,N-dimethylpropan-2-amine
1-(5,5-Dioxydo-10H-phénothiazin-10-yl)-N,N-diméthyl-2-propanamine [French] [ACD/IUPAC Name]
10H-Phenothiazine-10-ethanamine, N,N,α-trimethyl-, 5,5-dioxide [ACD/Index Name]
10H-Phenothiazine-10-ethanamine, N,N,α-trimethyl-, 5,5-dioxide (9CI)
13582-96-2 [RN]
13582-97-3 [RN]
13754-56-8 [RN]
Dioxopromethazine
More...

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

6OOT1MR6XS [DBID]
UNII:6OOT1MR6XS [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 478.5±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.3±3.0 kJ/mol
    Flash Point: 243.2±25.7 °C
    Index of Refraction: 1.606
    Molar Refractivity: 89.1±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.18
    ACD/LogD (pH 5.5): -0.21
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 1.23
    ACD/BCF (pH 7.4): 2.21
    ACD/KOC (pH 7.4): 23.28
    Polar Surface Area: 49 Å2
    Polarizability: 35.3±0.5 10-24cm3
    Surface Tension: 46.5±3.0 dyne/cm
    Molar Volume: 258.4±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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.28E-008  (Modified Grain method)
    Subcooled liquid VP: 1.38E-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):  31.38
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.955 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.95E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.352E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -9.792  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.592
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1864
   Biowin2 (Non-Linear Model)     :   0.0027
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9903  (months      )
   Biowin4 (Primary Survey Model) :   2.8152  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3332
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4556
 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):  0.000184 Pa (1.38E-006 mm Hg)
  Log Koa (Koawin est  ): 12.592
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0163 
       Octanol/air (Koa) model:  0.959 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.371 
       Mackay model           :  0.566 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 164.2383 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.781 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.468 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7917
      Log Koc:  3.899 

 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 = 1.459 (BCF = 28.75)
       log Kow used: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  3.95E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.637E+008  hours   (1.099E+007 days)
    Half-Life from Model Lake : 2.876E+009  hours   (1.198E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.31  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.20  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       3.74e-005       1.56         1000       
   Water     11.9            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  0.188           1.3e+004     0          
     Persistence Time: 2.58e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement