ChemSpider 2D Image | 4-[4-(Methylsulfanyl)phenyl]-3,4-dihydro-2H,5H-pyrano[3,2-c]chromene-2,5-dione | C19H14O4S

4-[4-(Methylsulfanyl)phenyl]-3,4-dihydro-2H,5H-pyrano[3,2-c]chromene-2,5-dione

  • Molecular FormulaC19H14O4S
  • Average mass338.377 Da
  • Monoisotopic mass338.061279 Da
  • ChemSpider ID4102047

More details:

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

2H,5H-Pyrano[3,2-c][1]benzopyran-2,5-dione, 3,4-dihydro-4-[4-(methylthio)phenyl]- [ACD/Index Name]
4-[4-(Methylsulfanyl)phenyl]-3,4-dihydro-2H,5H-pyrano[3,2-c]chromen-2,5-dion [German] [ACD/IUPAC Name]
4-[4-(Methylsulfanyl)phenyl]-3,4-dihydro-2H,5H-pyrano[3,2-c]chromene-2,5-dione [ACD/IUPAC Name]
4-[4-(Méthylsulfanyl)phényl]-3,4-dihydro-2H,5H-pyrano[3,2-c]chromène-2,5-dione [French] [ACD/IUPAC Name]
4-(4-methylsulfanylphenyl)-3,4-dihydropyrano[3,2-c]chromene-2,5-dione
4-(4-Methylsulfanyl-phenyl)-3,4-dihydro-pyrano[3,2-c]chromene-2,5-dione
4-(4-methylthiophenyl)-3-hydro-4H-pyrano[3,2-c]chromene-2,5-dione
697241-42-2 [RN]

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

A3640/0154492 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 580.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.8±3.0 kJ/mol
    Flash Point: 308.2±18.1 °C
    Index of Refraction: 1.682
    Molar Refractivity: 90.9±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.75
    ACD/LogD (pH 5.5): 4.27
    ACD/BCF (pH 5.5): 1036.98
    ACD/KOC (pH 5.5): 5015.20
    ACD/LogD (pH 7.4): 4.27
    ACD/BCF (pH 7.4): 1036.98
    ACD/KOC (pH 7.4): 5015.20
    Polar Surface Area: 78 Å2
    Polarizability: 36.1±0.5 10-24cm3
    Surface Tension: 63.2±5.0 dyne/cm
    Molar Volume: 240.1±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) =  2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.73E-011  (Modified Grain method)
    Subcooled liquid VP: 4.24E-009 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):  34.47
       log Kow used: 2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.56187 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.818E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  -8.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.780
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9895
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6570  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7489  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4691
   Biowin6 (MITI Non-Linear Model):   0.2950
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1354
 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):  5.65E-007 Pa (4.24E-009 mm Hg)
  Log Koa (Koawin est  ): 10.780
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.31 
       Octanol/air (Koa) model:  0.0148 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.542 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.3210 E-12 cm3/molecule-sec
      Half-Life =     0.180 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.164 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.623E+004
      Log Koc:  4.210 

 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 = 1.396 (BCF = 24.88)
       log Kow used: 2.72 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.056E+006  hours   (2.107E+005 days)
    Half-Life from Model Lake : 5.516E+007  hours   (2.298E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.90  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.79  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       0.0535          1.37         1000       
   Water     19.8            900          1000       
   Soil      79.9            1.8e+003     1000       
   Sediment  0.249           8.1e+003     0          
     Persistence Time: 1.07e+003 hr

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