ChemSpider 2D Image | 6-Methyl-4-phenyl-4-thiochromanol | C16H16OS

6-Methyl-4-phenyl-4-thiochromanol

  • Molecular FormulaC16H16OS
  • Average mass256.363 Da
  • Monoisotopic mass256.092194 Da
  • ChemSpider ID308109

More details:






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

2H-1-Benzothiopyran-4-ol, 3,4-dihydro-6-methyl-4-phenyl- [ACD/Index Name]
6-Methyl-4-phenyl-4-thiochromanol [ACD/IUPAC Name]
6-Methyl-4-phenyl-4-thiochromanol [German] [ACD/IUPAC Name]
6-Méthyl-4-phényl-4-thiochromanol [French] [ACD/IUPAC Name]
439111-71-4 [RN]
6-methyl-4-phenyl-3,4-dihydro-2H-1-benzothiopyran-4-ol
MFCD03012462 [MDL number]

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

NSC405810 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 417.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 70.7±3.0 kJ/mol
    Flash Point: 202.5±27.4 °C
    Index of Refraction: 1.652
    Molar Refractivity: 77.4±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.75
    ACD/LogD (pH 5.5): 3.79
    ACD/BCF (pH 5.5): 449.82
    ACD/KOC (pH 5.5): 2758.33
    ACD/LogD (pH 7.4): 3.79
    ACD/BCF (pH 7.4): 449.82
    ACD/KOC (pH 7.4): 2758.33
    Polar Surface Area: 46 Å2
    Polarizability: 30.7±0.5 10-24cm3
    Surface Tension: 53.1±3.0 dyne/cm
    Molar Volume: 211.6±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) =  4.20
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  380.25  (Adapted Stein & Brown method)
        Melting Pt (deg C):  136.97  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.21E-008  (Modified Grain method)
        Subcooled liquid VP: 6.99E-007 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):  5.657
           log Kow used: 4.20 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  6.4523 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Benzyl Alcohols
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.30E-010  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.107E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.20  (KowWin est)
      Log Kaw used:  -7.870  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.070
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6243
       Biowin2 (Non-Linear Model)     :   0.5053
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3677  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.2608  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1637
       Biowin6 (MITI Non-Linear Model):   0.0609
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.6552
     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):  9.32E-005 Pa (6.99E-007 mm Hg)
      Log Koa (Koawin est  ): 12.070
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0322 
           Octanol/air (Koa) model:  0.288 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.538 
           Mackay model           :  0.72 
           Octanol/air (Koa) model:  0.958 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  36.3848 E-12 cm3/molecule-sec
          Half-Life =     0.294 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.528 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.629 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  5367
          Log Koc:  3.730 
    
     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 = 2.533 (BCF = 341.4)
           log Kow used: 4.20 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.3E-010 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.841E+006  hours   (1.184E+005 days)
        Half-Life from Model Lake : 3.099E+007  hours   (1.291E+006 days)
    
     Removal In Wastewater Treatment:
        Total removal:              39.94  percent
        Total biodegradation:        0.40  percent
        Total sludge adsorption:    39.54  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       0.00537         7.06         1000       
       Water     10.8            900          1000       
       Soil      85.2            1.8e+003     1000       
       Sediment  4.05            8.1e+003     0          
         Persistence Time: 1.89e+003 hr
    
    
    
    
                        

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