ChemSpider 2D Image | 2-[3-(4-Methyl-1-naphthyl)phenyl]-6-(4-morpholinyl)-4H-thiopyran-4-one | C26H23NO2S

2-[3-(4-Methyl-1-naphthyl)phenyl]-6-(4-morpholinyl)-4H-thiopyran-4-one

  • Molecular FormulaC26H23NO2S
  • Average mass413.531 Da
  • Monoisotopic mass413.144958 Da
  • ChemSpider ID17332648

More details:






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

2-[3-(4-Methyl-1-naphthyl)phenyl]-6-(4-morpholinyl)-4H-thiopyran-4-on [German] [ACD/IUPAC Name]
2-[3-(4-Methyl-1-naphthyl)phenyl]-6-(4-morpholinyl)-4H-thiopyran-4-one [ACD/IUPAC Name]
2-[3-(4-Méthyl-1-naphtyl)phényl]-6-(4-morpholinyl)-4H-thiopyrane-4-one [French] [ACD/IUPAC Name]
2-[3-(4-methylnaphthalen-1-yl)phenyl]-6-(morpholin-4-yl)-4H-thiopyran-4-one
4H-Thiopyran-4-one, 2-[3-(4-methyl-1-naphthalenyl)phenyl]-6-(4-morpholinyl)- [ACD/Index Name]
2-(3-(4-methylnaphthalen-1-yl)phenyl)-6-morpholino-4H-thiopyran-4-one

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

Density: 1.3±0.1 g/cm3
Boiling Point: 617.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.5±3.0 kJ/mol
Flash Point: 327.2±31.5 °C
Index of Refraction: 1.682
Molar Refractivity: 123.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 7.82
ACD/LogD (pH 5.5): 5.97
ACD/BCF (pH 5.5): 20465.95
ACD/KOC (pH 5.5): 42405.42
ACD/LogD (pH 7.4): 5.97
ACD/BCF (pH 7.4): 20466.19
ACD/KOC (pH 7.4): 42405.93
Polar Surface Area: 55 Å2
Polarizability: 49.1±0.5 10-24cm3
Surface Tension: 55.4±3.0 dyne/cm
Molar Volume: 327.1±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) =  5.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.14E-013  (Modified Grain method)
    Subcooled liquid VP: 2.07E-010 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):  0.7354
       log Kow used: 5.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.34207 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.74E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.283E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.32  (KowWin est)
  Log Kaw used:  -10.560  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.880
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0596
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9245  (months      )
   Biowin4 (Primary Survey Model) :   2.8626  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2688
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8411
 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):  2.76E-008 Pa (2.07E-010 mm Hg)
  Log Koa (Koawin est  ): 15.880
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  109 
       Octanol/air (Koa) model:  1.86E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 237.5507 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.540 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.275000 E-17 cm3/molecule-sec
      Half-Life =     0.504 Days (at 7E11 mol/cm3)
      Half-Life =     12.090 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.531E+005
      Log Koc:  5.548 

 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 = 3.397 (BCF = 2492)
       log Kow used: 5.32 (estimated)

 Volatilization from Water:
    Henry LC:  6.74E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.766E+009  hours   (7.36E+007 days)
    Half-Life from Model Lake : 1.927E+010  hours   (8.03E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              85.54  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.82  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       0.00847         0.992        1000       
   Water     5.69            1.44e+003    1000       
   Soil      60.2            2.88e+003    1000       
   Sediment  34.1            1.3e+004     0          
     Persistence Time: 3.18e+003 hr




                    

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