ChemSpider 2D Image | Diethyl [2-(acetylsulfanyl)benzoyl]malonate | C16H18O6S

Diethyl [2-(acetylsulfanyl)benzoyl]malonate

  • Molecular FormulaC16H18O6S
  • Average mass338.375 Da
  • Monoisotopic mass338.082397 Da
  • ChemSpider ID8744396

More details:






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

[2-(Acétylsulfanyl)benzoyl]malonate de diéthyle [French] [ACD/IUPAC Name]
Diethyl [2-(acetylsulfanyl)benzoyl]malonate [ACD/IUPAC Name]
Diethyl-[2-(acetylsulfanyl)benzoyl]malonat [German] [ACD/IUPAC Name]
Propanedioic acid, 2-[2-(acetylthio)benzoyl]-, diethyl ester [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 422.7±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.7±3.0 kJ/mol
Flash Point: 198.4±14.0 °C
Index of Refraction: 1.546
Molar Refractivity: 85.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.68
ACD/LogD (pH 5.5): 2.44
ACD/BCF (pH 5.5): 41.41
ACD/KOC (pH 5.5): 493.71
ACD/LogD (pH 7.4): 1.79
ACD/BCF (pH 7.4): 9.27
ACD/KOC (pH 7.4): 110.59
Polar Surface Area: 112 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 50.1±5.0 dyne/cm
Molar Volume: 268.4±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) =  1.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.84E-007  (Modified Grain method)
    Subcooled liquid VP: 4.82E-006 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):  186.2
       log Kow used: 1.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1275.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.27E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.396E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.86  (KowWin est)
  Log Kaw used:  -11.032  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.892
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9416
   Biowin2 (Non-Linear Model)     :   0.9973
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7093  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7952  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5929
   Biowin6 (MITI Non-Linear Model):   0.4455
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0536
 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):  0.000643 Pa (4.82E-006 mm Hg)
  Log Koa (Koawin est  ): 12.892
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00467 
       Octanol/air (Koa) model:  1.91 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.144 
       Mackay model           :  0.272 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.6841 E-12 cm3/molecule-sec
      Half-Life =     1.882 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.581 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.208 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.05
      Log Koc:  1.363 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.742E-002  L/mol-sec
  Kb Half-Life at pH 8:      91.760  days   
  Kb Half-Life at pH 7:       2.512  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.104 (BCF = 0.7862)
       log Kow used: 1.86 (estimated)

 Volatilization from Water:
    Henry LC:  2.27E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.744E+009  hours   (1.977E+008 days)
    Half-Life from Model Lake : 5.176E+010  hours   (2.157E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.04  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       2.72e-006       45.2         1000       
   Water     25.7            900          1000       
   Soil      74.2            1.8e+003     1000       
   Sediment  0.0853          8.1e+003     0          
     Persistence Time: 1.35e+003 hr




                    

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