ChemSpider 2D Image | 9H-Thioxanthene-3,6-diamine 10,10-dioxide | C13H12N2O2S

9H-Thioxanthene-3,6-diamine 10,10-dioxide

  • Molecular FormulaC13H12N2O2S
  • Average mass260.312 Da
  • Monoisotopic mass260.061951 Da
  • ChemSpider ID74414

More details:

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

10,10-Dioxyde de -9H-thioxanthène-3,6-diamine [French] [ACD/IUPAC Name]
10215-25-5 [RN]
10H-dibenzo[b,e]thiopyran-3,7-diamine 5,5-dioxide
233-527-1 [EINECS]
9H-Thioxanthen-3,6-diamin-10,10-dioxid [German] [ACD/IUPAC Name]
9H-Thioxanthene-3,6-diamine 10,10-dioxide [ACD/IUPAC Name]
9H-Thioxanthene-3,6-diamine, 10,10-dioxide [ACD/Index Name]
MFCD00041841 [MDL number]
[10215-25-5] [RN]
0-18-00-00592 [Beilstein]
More...

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

BRN 0233223 [DBID]
ZINC00122452 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 570.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.5±3.0 kJ/mol
    Flash Point: 298.7±30.1 °C
    Index of Refraction: 1.721
    Molar Refractivity: 70.1±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 4
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.46
    ACD/LogD (pH 5.5): 2.04
    ACD/BCF (pH 5.5): 20.84
    ACD/KOC (pH 5.5): 304.88
    ACD/LogD (pH 7.4): 2.05
    ACD/BCF (pH 7.4): 21.12
    ACD/KOC (pH 7.4): 308.87
    Polar Surface Area: 95 Å2
    Polarizability: 27.8±0.5 10-24cm3
    Surface Tension: 69.2±3.0 dyne/cm
    Molar Volume: 177.2±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) =  1.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.7E-009  (Modified Grain method)
    Subcooled liquid VP: 4.19E-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):  211.6
       log Kow used: 1.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45.417 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.246E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.03  (KowWin est)
  Log Kaw used:  -12.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.318
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2108
   Biowin2 (Non-Linear Model)     :   0.0194
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2792  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1869  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3841
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4139
 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):  5.59E-005 Pa (4.19E-007 mm Hg)
  Log Koa (Koawin est  ): 13.318
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0537 
       Octanol/air (Koa) model:  5.11 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.66 
       Mackay model           :  0.811 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.0117 E-12 cm3/molecule-sec
      Half-Life =     0.188 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.251 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.735 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2299
      Log Koc:  3.362 

 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 = 0.094 (BCF = 1.242)
       log Kow used: 1.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.497E+010  hours   (3.124E+009 days)
    Half-Life from Model Lake : 8.179E+011  hours   (3.408E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       5.99e-007       4.5          1000       
   Water     40.3            900          1000       
   Soil      59.6            1.8e+003     1000       
   Sediment  0.0856          8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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