ChemSpider 2D Image | 10-(4-METHYLBENZENESULFONYL)PHENOXAZINE | C19H15NO3S

10-(4-METHYLBENZENESULFONYL)PHENOXAZINE

  • Molecular FormulaC19H15NO3S
  • Average mass337.392 Da
  • Monoisotopic mass337.077271 Da
  • ChemSpider ID1734193

More details:

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

10-(4-METHYLBENZENESULFONYL)-10H-PHENOXAZINE
10-(4-METHYLBENZENESULFONYL)PHENOXAZINE
10-[(4-Methylphenyl)sulfonyl]-10H-phenoxazin [German] [ACD/IUPAC Name]
10-[(4-Methylphenyl)sulfonyl]-10H-phenoxazine [ACD/IUPAC Name]
10-[(4-Méthylphényl)sulfonyl]-10H-phénoxazine [French] [ACD/IUPAC Name]
10H-Phenoxazine, 10-[(4-methylphenyl)sulfonyl]- [ACD/Index Name]
55476-47-6 [RN]
[55476-47-6] [RN]
10-(toluene-4-sulfonyl)-10H-phenoxazine
10-tosyl-10H-phenoxazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03191166 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 492.1±48.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.9±3.0 kJ/mol
Flash Point: 251.4±29.6 °C
Index of Refraction: 1.662
Molar Refractivity: 93.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.45
ACD/LogD (pH 5.5): 4.52
ACD/BCF (pH 5.5): 1613.00
ACD/KOC (pH 5.5): 6880.53
ACD/LogD (pH 7.4): 4.52
ACD/BCF (pH 7.4): 1613.00
ACD/KOC (pH 7.4): 6880.53
Polar Surface Area: 55 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 54.2±3.0 dyne/cm
Molar Volume: 251.7±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) =  5.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-009  (Modified Grain method)
    Subcooled liquid VP: 8.19E-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):  0.007965
       log Kow used: 5.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0025284 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.852E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.69  (KowWin est)
  Log Kaw used:  -5.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.961
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7735
   Biowin2 (Non-Linear Model)     :   0.7394
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3206  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3695  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0437
   Biowin6 (MITI Non-Linear Model):   0.0156
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5028
 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):  1.09E-005 Pa (8.19E-008 mm Hg)
  Log Koa (Koawin est  ): 10.961
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.275 
       Octanol/air (Koa) model:  0.0224 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.908 
       Mackay model           :  0.956 
       Octanol/air (Koa) model:  0.642 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.0573 E-12 cm3/molecule-sec
      Half-Life =     0.410 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.926 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.932 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.255E+005
      Log Koc:  5.099 

 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 = 3.679 (BCF = 4775)
       log Kow used: 5.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8211  hours   (342.1 days)
    Half-Life from Model Lake : 8.973E+004  hours   (3739 days)

 Removal In Wastewater Treatment:
    Total removal:              90.25  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.50  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       0.13            9.85         1000       
   Water     5.37            900          1000       
   Soil      45.9            1.8e+003     1000       
   Sediment  48.6            8.1e+003     0          
     Persistence Time: 2.34e+003 hr

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