ChemSpider 2D Image | 3,7-Dibromo-10-methyl-10H-phenothiazine | C13H9Br2NS

3,7-Dibromo-10-methyl-10H-phenothiazine

  • Molecular FormulaC13H9Br2NS
  • Average mass371.090 Da
  • Monoisotopic mass368.882233 Da
  • ChemSpider ID9090904

More details:

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

10H-Phenothiazine, 3,7-dibromo-10-methyl- [ACD/Index Name]
3,7-Dibrom-10-methyl-10H-phenothiazin [German] [ACD/IUPAC Name]
3,7-Dibromo-10-methyl-10H-phenothiazine [ACD/IUPAC Name]
3,7-Dibromo-10-méthyl-10H-phénothiazine [French] [ACD/IUPAC Name]
34964-70-0 [RN]
3,7-dibromo-10-methylphenothiazine
3,7-dibromo-10-methyl-phenothiazine
95%
MFCD29919238

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

Density: 1.8±0.1 g/cm3
Boiling Point: 453.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.3±3.0 kJ/mol
Flash Point: 228.0±28.7 °C
Index of Refraction: 1.703
Molar Refractivity: 81.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.04
ACD/LogD (pH 5.5): 5.85
ACD/BCF (pH 5.5): 16433.96
ACD/KOC (pH 5.5): 36242.28
ACD/LogD (pH 7.4): 5.85
ACD/BCF (pH 7.4): 16433.96
ACD/KOC (pH 7.4): 36242.28
Polar Surface Area: 29 Å2
Polarizability: 32.1±0.5 10-24cm3
Surface Tension: 53.5±3.0 dyne/cm
Molar Volume: 209.0±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) =  4.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.87E-007  (Modified Grain method)
    Subcooled liquid VP: 1.04E-005 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):  0.2901
       log Kow used: 4.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5279 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.08E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.514E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.92  (KowWin est)
  Log Kaw used:  -4.900  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.820
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2091
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0173  (months      )
   Biowin4 (Primary Survey Model) :   2.9062  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1695
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4661
 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):  0.00139 Pa (1.04E-005 mm Hg)
  Log Koa (Koawin est  ): 9.820
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00216 
       Octanol/air (Koa) model:  0.00162 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0725 
       Mackay model           :  0.148 
       Octanol/air (Koa) model:  0.115 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.7809 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.446 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.288400 E-17 cm3/molecule-sec
      Half-Life =     3.974 Days (at 7E11 mol/cm3)
      Half-Life =     95.367 Hrs
   Fraction sorbed to airborne particulates (phi): 0.11 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5168
      Log Koc:  3.713 

 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 = 3.088 (BCF = 1225)
       log Kow used: 4.92 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3664  hours   (152.7 days)
    Half-Life from Model Lake : 4.013E+004  hours   (1672 days)

 Removal In Wastewater Treatment:
    Total removal:              75.01  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.35  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       0.0581          2.81         1000       
   Water     9.35            1.44e+003    1000       
   Soil      66.7            2.88e+003    1000       
   Sediment  23.9            1.3e+004     0          
     Persistence Time: 2.15e+003 hr

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