ChemSpider 2D Image | 5-Methyl-2-phenyl-4H-thiopyran-4-thione | C12H10S2

5-Methyl-2-phenyl-4H-thiopyran-4-thione

  • Molecular FormulaC12H10S2
  • Average mass218.338 Da
  • Monoisotopic mass218.022385 Da
  • ChemSpider ID789264

More details:

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

4H-Thiopyran-4-thione, 5-methyl-2-phenyl- [ACD/Index Name]
5-Methyl-2-phenyl-4H-thiopyran-4-thion [German] [ACD/IUPAC Name]
5-Methyl-2-phenyl-4H-thiopyran-4-thione [ACD/IUPAC Name]
5-Méthyl-2-phényl-4H-thiopyrane-4-thione [French] [ACD/IUPAC Name]
21125-42-8 [RN]
5-methyl-2-phenylthiopyran-4-thione
AC1LID1X
AGN-PC-0JXUAS
MCULE-3031266985
MolPort-003-806-432

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

AJ-797/11985008 [DBID]
ZINC00481507 [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: 319.8±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 53.9±3.0 kJ/mol
    Flash Point: 147.2±30.7 °C
    Index of Refraction: 1.688
    Molar Refractivity: 67.0±0.4 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.79
    ACD/LogD (pH 5.5): 3.80
    ACD/BCF (pH 5.5): 458.27
    ACD/KOC (pH 5.5): 2795.34
    ACD/LogD (pH 7.4): 3.80
    ACD/BCF (pH 7.4): 458.27
    ACD/KOC (pH 7.4): 2795.34
    Polar Surface Area: 57 Å2
    Polarizability: 26.6±0.5 10-24cm3
    Surface Tension: 56.5±5.0 dyne/cm
    Molar Volume: 175.6±5.0 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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  370.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.98E-006  (Modified Grain method)
    Subcooled liquid VP: 4.19E-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):  32.35
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40.727 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.27E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.534E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -2.032  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.582
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7717
   Biowin2 (Non-Linear Model)     :   0.8465
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7387  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5376  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1165
   Biowin6 (MITI Non-Linear Model):   0.0431
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3505
 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):  0.00559 Pa (4.19E-005 mm Hg)
  Log Koa (Koawin est  ): 5.582
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000537 
       Octanol/air (Koa) model:  9.38E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.019 
       Mackay model           :  0.0412 
       Octanol/air (Koa) model:  7.5E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 177.4692 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.723 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.237500 E-17 cm3/molecule-sec
      Half-Life =     0.354 Days (at 7E11 mol/cm3)
      Half-Life =      8.495 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0301 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1329
      Log Koc:  3.123 

 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 = 2.037 (BCF = 108.9)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  0.000227 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.319  hours
    Half-Life from Model Lake :      181.9  hours   (7.58 days)

 Removal In Wastewater Treatment:
    Total removal:              22.07  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    13.40  percent
    Total to Air:                8.48  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0937          1.24         1000       
   Water     12.4            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  1.01            8.1e+003     0          
     Persistence Time: 919 hr

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