ChemSpider 2D Image | 2,2-Dimethyl-5-{[(2-methylphenyl)sulfanyl]methylene}-1,3-dioxane-4,6-dione | C14H14O4S

2,2-Dimethyl-5-{[(2-methylphenyl)sulfanyl]methylene}-1,3-dioxane-4,6-dione

  • Molecular FormulaC14H14O4S
  • Average mass278.324 Da
  • Monoisotopic mass278.061279 Da
  • ChemSpider ID1229989

More details:

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

1,3-Dioxane-4,6-dione, 2,2-dimethyl-5-[[(2-methylphenyl)thio]methylene]- [ACD/Index Name]
2,2-Dimethyl-5-{[(2-methylphenyl)sulfanyl]methylen}-1,3-dioxan-4,6-dion [German] [ACD/IUPAC Name]
2,2-Dimethyl-5-{[(2-methylphenyl)sulfanyl]methylene}-1,3-dioxane-4,6-dione [ACD/IUPAC Name]
2,2-Diméthyl-5-{[(2-méthylphényl)sulfanyl]méthylène}-1,3-dioxane-4,6-dione [French] [ACD/IUPAC Name]
2,2-DIMETHYL-5-(((2-METHYLPHENYL)SULFANYL)METHYLENE)-1,3-DIOXANE-4,6-DIONE
2,2-dimethyl-5-{[(2-methylphenyl)sulfanyl]methylidene}-1,3-dioxane-4,6-dione
477866-42-5 [RN]
MFCD00794036 [MDL number]

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

ZINC01404308 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 460.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.1±3.0 kJ/mol
    Flash Point: 235.3±16.7 °C
    Index of Refraction: 1.592
    Molar Refractivity: 73.2±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.66
    ACD/LogD (pH 5.5): 2.01
    ACD/BCF (pH 5.5): 19.94
    ACD/KOC (pH 5.5): 296.46
    ACD/LogD (pH 7.4): 2.01
    ACD/BCF (pH 7.4): 19.94
    ACD/KOC (pH 7.4): 296.46
    Polar Surface Area: 78 Å2
    Polarizability: 29.0±0.5 10-24cm3
    Surface Tension: 50.5±5.0 dyne/cm
    Molar Volume: 216.3±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) =  7.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-008  (Modified Grain method)
    Subcooled liquid VP: 4.64E-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):  0.007443
       log Kow used: 7.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.919 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.39E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.479E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.43  (KowWin est)
  Log Kaw used:  -7.583  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.013
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8341
   Biowin2 (Non-Linear Model)     :   0.9977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5776  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6821  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7206
   Biowin6 (MITI Non-Linear Model):   0.6541
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1406
 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):  6.19E-005 Pa (4.64E-007 mm Hg)
  Log Koa (Koawin est  ): 15.013
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0485 
       Octanol/air (Koa) model:  253 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.637 
       Mackay model           :  0.795 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.5257 E-12 cm3/molecule-sec
      Half-Life =     0.403 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.839 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.716 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  539.4
      Log Koc:  2.732 

 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 = 4.225 (BCF = 1.679e+004)
       log Kow used: 7.43 (estimated)

 Volatilization from Water:
    Henry LC:  6.39E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.529E+006  hours   (6.369E+004 days)
    Half-Life from Model Lake : 1.668E+007  hours   (6.948E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.96  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.19  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       0.00647         9.12         1000       
   Water     1.68            900          1000       
   Soil      39.9            1.8e+003     1000       
   Sediment  58.4            8.1e+003     0          
     Persistence Time: 3.99e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement