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Search term: MF = 'C_{14}H_{9}NO_{4}S'
ChemSpider 2D Image | MFCD00075355 | C14H9NO4S

MFCD00075355

  • Molecular FormulaC14H9NO4S
  • Average mass287.291 Da
  • Monoisotopic mass287.025238 Da
  • ChemSpider ID346479

More details:

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

10,10-Dioxyde de 9-oxo-9H-thioxanthène-3-carboxamide [French] [ACD/IUPAC Name]
51762-93-7 [RN]
9H-Thioxanthene-3-carboxamide, 9-oxo-, 10,10-dioxide [ACD/Index Name]
9-Oxo-9H-thioxanthen-3-carboxamid-10,10-dioxid [German] [ACD/IUPAC Name]
9-Oxo-9H-thioxanthene-3-carboxamide 10,10-dioxide [ACD/IUPAC Name]
MFCD00075355
3-carbamoylthioxanthone-10,10-dioxide
5,5,10-trioxodibenzo[b,e]thiin-3-carboxamide
52047-16-2 [RN]
9,10,10-Trioxo-9,10-dihydro-10λ*6*-thioxanthene-3-carboxylic acid amide
More...

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

346373_ALDRICH [DBID]
Enamine_005450 [DBID]
NCI60_032075 [DBID]
NSC689002 [DBID]
ZINC00155292 [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: 556.9±49.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.9±3.0 kJ/mol
Flash Point: 290.6±29.8 °C
Index of Refraction: 1.684
Molar Refractivity: 71.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.68
ACD/LogD (pH 5.5): 1.70
ACD/BCF (pH 5.5): 11.48
ACD/KOC (pH 5.5): 199.66
ACD/LogD (pH 7.4): 1.70
ACD/BCF (pH 7.4): 11.48
ACD/KOC (pH 7.4): 199.66
Polar Surface Area: 103 Å2
Polarizability: 28.3±0.5 10-24cm3
Surface Tension: 69.6±3.0 dyne/cm
Molar Volume: 187.8±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) =  1.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-010  (Modified Grain method)
    Subcooled liquid VP: 1.38E-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):  118.7
       log Kow used: 1.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.735 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.822E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.15  (KowWin est)
  Log Kaw used:  -14.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.313
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8278
   Biowin2 (Non-Linear Model)     :   0.7627
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4876  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6165  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1593
   Biowin6 (MITI Non-Linear Model):   0.0389
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7917
 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):  1.84E-006 Pa (1.38E-008 mm Hg)
  Log Koa (Koawin est  ): 15.313
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.63 
       Octanol/air (Koa) model:  505 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.5402 E-12 cm3/molecule-sec
      Half-Life =     4.211 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    50.528 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  155.9
      Log Koc:  2.193 

 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 = -0.658 (BCF = 0.2199)
       log Kow used: 1.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.907E+012  hours   (2.461E+011 days)
    Half-Life from Model Lake : 6.444E+013  hours   (2.685E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       1.97e-007       101          1000       
   Water     38.8            900          1000       
   Soil      61.2            1.8e+003     1000       
   Sediment  0.0849          8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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