ChemSpider 2D Image | Isopropyl 2-(2,6-dimethyl-4-{(1E)-3-[4-(methylsulfanyl)phenyl]-3-oxo-1-propen-1-yl}phenoxy)-2-methylpropanoate | C25H30O4S

Isopropyl 2-(2,6-dimethyl-4-{(1E)-3-[4-(methylsulfanyl)phenyl]-3-oxo-1-propen-1-yl}phenoxy)-2-methylpropanoate

  • Molecular FormulaC25H30O4S
  • Average mass426.568 Da
  • Monoisotopic mass426.186493 Da
  • ChemSpider ID8608047

  • Double-bond stereo - Double-bond stereo

More details:

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

2-(2,6-Diméthyl-4-{(1E)-3-[4-(méthylsulfanyl)phényl]-3-oxo-1-propén-1-yl}phénoxy)-2-méthylpropanoate d'isopropyle [French] [ACD/IUPAC Name]
Isopropyl 2-(2,6-dimethyl-4-{(1E)-3-[4-(methylsulfanyl)phenyl]-3-oxo-1-propen-1-yl}phenoxy)-2-methylpropanoate [ACD/IUPAC Name]
Isopropyl-2-(2,6-dimethyl-4-{(1E)-3-[4-(methylsulfanyl)phenyl]-3-oxo-1-propen-1-yl}phenoxy)-2-methylpropanoat [German] [ACD/IUPAC Name]
Propanoic acid, 2-[2,6-dimethyl-4-[(1E)-3-[4-(methylthio)phenyl]-3-oxo-1-propen-1-yl]phenoxy]-2-methyl-, 1-methylethyl ester [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 556.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.8±3.0 kJ/mol
Flash Point: 269.5±18.1 °C
Index of Refraction: 1.572
Molar Refractivity: 123.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.57
ACD/LogD (pH 5.5): 6.07
ACD/BCF (pH 5.5): 24251.33
ACD/KOC (pH 5.5): 47882.75
ACD/LogD (pH 7.4): 6.07
ACD/BCF (pH 7.4): 24251.33
ACD/KOC (pH 7.4): 47882.75
Polar Surface Area: 78 Å2
Polarizability: 48.9±0.5 10-24cm3
Surface Tension: 46.3±5.0 dyne/cm
Molar Volume: 374.4±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) =  6.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.92E-010  (Modified Grain method)
    Subcooled liquid VP: 2.65E-008 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):  0.003568
       log Kow used: 6.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0077714 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.55E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.594E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.75  (KowWin est)
  Log Kaw used:  -8.982  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.732
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7828
   Biowin2 (Non-Linear Model)     :   0.9053
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9543  (months      )
   Biowin4 (Primary Survey Model) :   3.2257  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2634
   Biowin6 (MITI Non-Linear Model):   0.0324
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5671
 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):  3.53E-006 Pa (2.65E-008 mm Hg)
  Log Koa (Koawin est  ): 15.732
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.849 
       Octanol/air (Koa) model:  1.32E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.968 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.7296 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  50.3896 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.689 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.547 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.64E+004
      Log Koc:  4.883 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.391E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.001  years  
  Kb Half-Life at pH 7:      50.014  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.661 (BCF = 4579)
       log Kow used: 6.75 (estimated)

 Volatilization from Water:
    Henry LC:  2.55E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.742E+007  hours   (1.976E+006 days)
    Half-Life from Model Lake : 5.173E+008  hours   (2.156E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.70  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.92  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       0.00254         4.46         1000       
   Water     1.42            1.44e+003    1000       
   Soil      43.1            2.88e+003    1000       
   Sediment  55.5            1.3e+004     0          
     Persistence Time: 5.89e+003 hr

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