ChemSpider 2D Image | Phenalen-1-one, 9-mercapto- | C13H8OS

Phenalen-1-one, 9-mercapto-

  • Molecular FormulaC13H8OS
  • Average mass212.267 Da
  • Monoisotopic mass212.029587 Da
  • ChemSpider ID127353

More details:

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

1H-Phenalen-1-one, 9-mercapto- [ACD/Index Name]
9-Sulfanyl-1H-phenalen-1-on [German] [ACD/IUPAC Name]
9-Sulfanyl-1H-phenalen-1-one [ACD/IUPAC Name]
9-Sulfanyl-1H-phénalén-1-one [French] [ACD/IUPAC Name]
Phenalen-1-one, 9-mercapto-
69915-28-2 [RN]
9-SULFANYLPHENALEN-1-ONE
Phenalen-1-one,9-mercapto-

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

Density: 1.4±0.1 g/cm3
Boiling Point: 420.6±45.0 °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±28.7 °C
Index of Refraction: 1.766
Molar Refractivity: 64.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.75
ACD/LogD (pH 5.5): 2.92
ACD/BCF (pH 5.5): 80.44
ACD/KOC (pH 5.5): 635.47
ACD/LogD (pH 7.4): 1.30
ACD/BCF (pH 7.4): 1.90
ACD/KOC (pH 7.4): 15.05
Polar Surface Area: 56 Å2
Polarizability: 25.4±0.5 10-24cm3
Surface Tension: 65.7±3.0 dyne/cm
Molar Volume: 155.0±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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.6E-006  (Modified Grain method)
    Subcooled liquid VP: 4.41E-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):  0.9641
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.69839 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.95E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.333E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -6.391  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.471
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6533
   Biowin2 (Non-Linear Model)     :   0.3873
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7076  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5193  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2519
   Biowin6 (MITI Non-Linear Model):   0.1080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1800
 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):  0.00588 Pa (4.41E-005 mm Hg)
  Log Koa (Koawin est  ): 10.471
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00051 
       Octanol/air (Koa) model:  0.00726 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0181 
       Mackay model           :  0.0392 
       Octanol/air (Koa) model:  0.367 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.5569 E-12 cm3/molecule-sec
      Half-Life =     0.319 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.825 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0287 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1745
      Log Koc:  3.242 

 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 = 1.601 (BCF = 39.89)
       log Kow used: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  9.95E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.573E+004  hours   (3572 days)
    Half-Life from Model Lake : 9.354E+005  hours   (3.897E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              33.85  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.50  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       0.0525          4.83         1000       
   Water     12.4            900          1000       
   Soil      84              1.8e+003     1000       
   Sediment  3.54            8.1e+003     0          
     Persistence Time: 1.59e+003 hr

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