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Search term: MF = 'C_{13}H_{7}BrOS'
ChemSpider 2D Image | 3-Bromo-9H-thioxanthen-9-one | C13H7BrOS

3-Bromo-9H-thioxanthen-9-one

  • Molecular FormulaC13H7BrOS
  • Average mass291.163 Da
  • Monoisotopic mass289.940094 Da
  • ChemSpider ID15695408

More details:

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

3-Brom-9H-thioxanthen-9-on [German] [ACD/IUPAC Name]
3-Bromo-9H-thioxanthen-9-one [ACD/IUPAC Name]
3-Bromo-9H-thioxanthén-9-one [French] [ACD/IUPAC Name]
9H-Thioxanthen-9-one, 3-bromo- [ACD/Index Name]
3-bromothioxanthen-9-one
3-BROMOTHIOXANTHEN-9-ONE|3-BROMO-9H-THIOXANTHEN-9-ONE
96407-89-5 [RN]
MFCD14711439

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

Density: 1.6±0.1 g/cm3
Boiling Point: 420.4±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.4±3.0 kJ/mol
Flash Point: 208.1±28.4 °C
Index of Refraction: 1.712
Molar Refractivity: 69.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.76
ACD/LogD (pH 5.5): 4.58
ACD/BCF (pH 5.5): 1789.21
ACD/KOC (pH 5.5): 7410.58
ACD/LogD (pH 7.4): 4.58
ACD/BCF (pH 7.4): 1789.21
ACD/KOC (pH 7.4): 7410.58
Polar Surface Area: 42 Å2
Polarizability: 27.7±0.5 10-24cm3
Surface Tension: 58.6±3.0 dyne/cm
Molar Volume: 178.2±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) =  4.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-006  (Modified Grain method)
    Subcooled liquid VP: 2.27E-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):  0.0606
       log Kow used: 4.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.32801 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.05E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.851E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.97  (KowWin est)
  Log Kaw used:  -6.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.047
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5054
   Biowin2 (Non-Linear Model)     :   0.0371
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3973  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2519  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1880
   Biowin6 (MITI Non-Linear Model):   0.0628
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2238
 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):  0.00303 Pa (2.27E-005 mm Hg)
  Log Koa (Koawin est  ): 11.047
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000991 
       Octanol/air (Koa) model:  0.0274 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0346 
       Mackay model           :  0.0735 
       Octanol/air (Koa) model:  0.686 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.6731 E-12 cm3/molecule-sec
      Half-Life =     0.573 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.874 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.054 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3153
      Log Koc:  3.499 

 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 = 2.290 (BCF = 195)
       log Kow used: 4.97 (estimated)

 Volatilization from Water:
    Henry LC:  2.05E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.874E+004  hours   (2031 days)
    Half-Life from Model Lake : 5.318E+005  hours   (2.216E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              76.73  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.06  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       0.0956          13.7         1000       
   Water     9.18            900          1000       
   Soil      71              1.8e+003     1000       
   Sediment  19.7            8.1e+003     0          
     Persistence Time: 1.94e+003 hr

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