ChemSpider 2D Image | Thiochroman-3-one | C9H8OS

Thiochroman-3-one

  • Molecular FormulaC9H8OS
  • Average mass164.224 Da
  • Monoisotopic mass164.029587 Da
  • ChemSpider ID8640072

More details:

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

16895-58-2 [RN]
2H-1-Benzothiopyran-3(4H)-one [ACD/Index Name]
2H-Thiochromen-3(4H)-on [German] [ACD/IUPAC Name]
2H-Thiochromen-3(4H)-one [ACD/IUPAC Name]
2H-Thiochromén-3(4H)-one [French] [ACD/IUPAC Name]
Thiochroman-3-one
[16895-58-2] [RN]
1,2-Benzisothiazolin-3-one
1-Phenyl-2-propyn-1-ol [ACD/IUPAC Name]
1-phenylprop-2-yn-1-ol
More...

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

CCRIS 4693 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 308.8±41.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 54.9±3.0 kJ/mol
    Flash Point: 167.9±13.3 °C
    Index of Refraction: 1.624
    Molar Refractivity: 46.7±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.49
    ACD/LogD (pH 5.5): 1.92
    ACD/BCF (pH 5.5): 16.88
    ACD/KOC (pH 5.5): 263.07
    ACD/LogD (pH 7.4): 1.92
    ACD/BCF (pH 7.4): 16.88
    ACD/KOC (pH 7.4): 263.07
    Polar Surface Area: 42 Å2
    Polarizability: 18.5±0.5 10-24cm3
    Surface Tension: 49.1±3.0 dyne/cm
    Molar Volume: 132.2±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) =  1.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  283.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  74.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0016  (Modified Grain method)
    Subcooled liquid VP: 0.00476 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):  3634
       log Kow used: 1.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1028.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.87E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.514E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.47  (KowWin est)
  Log Kaw used:  -5.801  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.271
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7309
   Biowin2 (Non-Linear Model)     :   0.6902
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7389  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5201  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3382
   Biowin6 (MITI Non-Linear Model):   0.3123
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1793
 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):  0.635 Pa (0.00476 mm Hg)
  Log Koa (Koawin est  ): 7.271
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.73E-006 
       Octanol/air (Koa) model:  4.58E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000171 
       Mackay model           :  0.000378 
       Octanol/air (Koa) model:  0.000366 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.4795 E-12 cm3/molecule-sec
      Half-Life =     0.498 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.976 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000274 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  168.2
      Log Koc:  2.226 

 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 = 0.432 (BCF = 2.704)
       log Kow used: 1.47 (estimated)

 Volatilization from Water:
    Henry LC:  3.87E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.939E+004  hours   (807.9 days)
    Half-Life from Model Lake : 2.116E+005  hours   (8817 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       0.288           12           1000       
   Water     36.6            900          1000       
   Soil      63              1.8e+003     1000       
   Sediment  0.0911          8.1e+003     0          
     Persistence Time: 920 hr

    Click to predict properties on the Chemicalize site


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