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Search term: MF = 'C_{21}H_{18}O_{4}S'
ChemSpider 2D Image | 2-Oxo-2-phenylethyl 4-{[(2-furylmethyl)sulfanyl]methyl}benzoate | C21H18O4S

2-Oxo-2-phenylethyl 4-{[(2-furylmethyl)sulfanyl]methyl}benzoate

  • Molecular FormulaC21H18O4S
  • Average mass366.430 Da
  • Monoisotopic mass366.092590 Da
  • ChemSpider ID3798878

More details:

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

2-Oxo-2-phenylethyl 4-{[(2-furylmethyl)sulfanyl]methyl}benzoate [ACD/IUPAC Name]
2-oxo-2-phenylethyl 4-{[(furan-2-ylmethyl)sulfanyl]methyl}benzoate
2-Oxo-2-phenylethyl-4-{[(2-furylmethyl)sulfanyl]methyl}benzoat [German] [ACD/IUPAC Name]
4-{[(2-Furylméthyl)sulfanyl]méthyl}benzoate de 2-oxo-2-phényléthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[(2-furanylmethyl)thio]methyl]-, 2-oxo-2-phenylethyl ester [ACD/Index Name]
2-oxo-2-phenylethyl 4-(((furan-2-ylmethyl)thio)methyl)benzoate
2-oxo-2-phenylethyl 4-({[(furan-2-yl)methyl]sulfanyl}methyl)benzoate
2-oxo-2-phenylethyl 4-[(2-furylmethylthio)methyl]benzoate
2-oxo-2-phenylethyl 4-{[(2-furylmethyl)thio]methyl}benzoate
540514-06-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04602426 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 550.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.1±3.0 kJ/mol
    Flash Point: 286.8±30.1 °C
    Index of Refraction: 1.611
    Molar Refractivity: 102.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.80
    ACD/LogD (pH 5.5): 4.95
    ACD/BCF (pH 5.5): 3372.76
    ACD/KOC (pH 5.5): 11666.13
    ACD/LogD (pH 7.4): 4.95
    ACD/BCF (pH 7.4): 3372.76
    ACD/KOC (pH 7.4): 11666.13
    Polar Surface Area: 82 Å2
    Polarizability: 40.4±0.5 10-24cm3
    Surface Tension: 51.4±3.0 dyne/cm
    Molar Volume: 293.5±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) =  4.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.15E-009  (Modified Grain method)
    Subcooled liquid VP: 1.19E-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):  0.8938
       log Kow used: 4.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.95596 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.10E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.160E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.38  (KowWin est)
  Log Kaw used:  -8.897  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.277
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8822
   Biowin2 (Non-Linear Model)     :   0.9620
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5291  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5307  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1201
   Biowin6 (MITI Non-Linear Model):   0.0410
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2996
 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):  1.59E-005 Pa (1.19E-007 mm Hg)
  Log Koa (Koawin est  ): 13.277
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.189 
       Octanol/air (Koa) model:  4.65 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.872 
       Mackay model           :  0.938 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.3713 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.058 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.905 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.767E+004
      Log Koc:  4.830 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.190E-001  L/mol-sec
  Kb Half-Life at pH 8:       8.729  days   
  Kb Half-Life at pH 7:      87.294  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.833 (BCF = 68.1)
       log Kow used: 4.38 (estimated)

 Volatilization from Water:
    Henry LC:  3.1E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.615E+007  hours   (1.506E+006 days)
    Half-Life from Model Lake : 3.944E+008  hours   (1.643E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              49.60  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    49.12  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       0.00221         2.12         1000       
   Water     10.4            900          1000       
   Soil      83.6            1.8e+003     1000       
   Sediment  5.95            8.1e+003     0          
     Persistence Time: 1.92e+003 hr

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