ChemSpider 2D Image | 4-Isopropyl-9H-thioxanthen-9-one | C16H14OS

4-Isopropyl-9H-thioxanthen-9-one

  • Molecular FormulaC16H14OS
  • Average mass254.347 Da
  • Monoisotopic mass254.076538 Da
  • ChemSpider ID139351

More details:






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

4-Isopropyl-9H-thioxanthen-9-one [ACD/IUPAC Name]
281-065-4 [EINECS]
4-(propan-2-yl)-9H-thioxanthen-9-one
4-Isopropyl-9H-thioxanthen-9-on [German] [ACD/IUPAC Name]
4-Isopropyl-9H-thioxanthén-9-one [French] [ACD/IUPAC Name]
4-Isopropyl-9-thioxanthone
4-Isopropylthioxanthone
83846-86-0 [RN]
9H-Thioxanthen-9-one, 4-(1-methylethyl)- [ACD/Index Name]
isopropyl thioxanthone
More...

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

34222_RIEDEL [DBID]
406317_ALDRICH [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 391.0±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.1±3.0 kJ/mol
Flash Point: 210.2±10.8 °C
Index of Refraction: 1.638
Molar Refractivity: 76.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.33
ACD/LogD (pH 5.5): 4.61
ACD/BCF (pH 5.5): 1870.06
ACD/KOC (pH 5.5): 7648.75
ACD/LogD (pH 7.4): 4.61
ACD/BCF (pH 7.4): 1870.06
ACD/KOC (pH 7.4): 7648.75
Polar Surface Area: 42 Å2
Polarizability: 30.2±0.5 10-24cm3
Surface Tension: 48.0±3.0 dyne/cm
Molar Volume: 212.1±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) =  5.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-006  (Modified Grain method)
    Subcooled liquid VP: 2.67E-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):  0.03224
       log Kow used: 5.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.071164 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.99E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.837E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.54  (KowWin est)
  Log Kaw used:  -5.389  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.929
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6880
   Biowin2 (Non-Linear Model)     :   0.3825
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5398  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3900  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1218
   Biowin6 (MITI Non-Linear Model):   0.0551
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4643
 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):  0.00356 Pa (2.67E-005 mm Hg)
  Log Koa (Koawin est  ): 10.929
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000843 
       Octanol/air (Koa) model:  0.0208 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0295 
       Mackay model           :  0.0632 
       Octanol/air (Koa) model:  0.625 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.5238 E-12 cm3/molecule-sec
      Half-Life =     0.389 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.663 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0463 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9815
      Log Koc:  3.992 

 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 = 2.726 (BCF = 532.1)
       log Kow used: 5.54 (estimated)

 Volatilization from Water:
    Henry LC:  9.99E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9348  hours   (389.5 days)
    Half-Life from Model Lake : 1.021E+005  hours   (4255 days)

 Removal In Wastewater Treatment:
    Total removal:              88.76  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.02  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       0.141           9.33         1000       
   Water     6.42            900          1000       
   Soil      49.2            1.8e+003     1000       
   Sediment  44.3            8.1e+003     0          
     Persistence Time: 2.13e+003 hr




                    

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