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Search term: MF = 'C_{20}H_{16}O_{3}S'
ChemSpider 2D Image | 2-(4-Methylphenyl)-2-oxo-1-phenylethyl 2-thiophenecarboxylate | C20H16O3S

2-(4-Methylphenyl)-2-oxo-1-phenylethyl 2-thiophenecarboxylate

  • Molecular FormulaC20H16O3S
  • Average mass336.404 Da
  • Monoisotopic mass336.082001 Da
  • ChemSpider ID2199811

More details:

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

2-(4-Methylphenyl)-2-oxo-1-phenylethyl 2-thiophenecarboxylate [ACD/IUPAC Name]
2-(4-Methylphenyl)-2-oxo-1-phenylethyl-2-thiophencarboxylat [German] [ACD/IUPAC Name]
2-Thiophènecarboxylate de 2-(4-méthylphényl)-2-oxo-1-phényléthyle [French] [ACD/IUPAC Name]
2-Thiophenecarboxylic acid, 2-(4-methylphenyl)-2-oxo-1-phenylethyl ester [ACD/Index Name]
[(1R)-2-(4-methylphenyl)-2-oxo-1-phenylethyl] thiophene-2-carboxylate
[2-(4-methylphenyl)-2-oxo-1-phenylethyl] thiophene-2-carboxylate
2-(4-methylphenyl)-2-oxo-1-phenylethyl thiophene-2-carboxylate
2-oxo-1-phenyl-2-(p-tolyl)ethyl thiophene-2-carboxylate
524043-84-3 [RN]
AC1MFVH7
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AJ-292/41945386 [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: 519.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.2±3.0 kJ/mol
    Flash Point: 268.0±28.7 °C
    Index of Refraction: 1.623
    Molar Refractivity: 95.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.45
    ACD/LogD (pH 5.5): 5.28
    ACD/BCF (pH 5.5): 6014.28
    ACD/KOC (pH 5.5): 17649.46
    ACD/LogD (pH 7.4): 5.28
    ACD/BCF (pH 7.4): 6014.28
    ACD/KOC (pH 7.4): 17649.46
    Polar Surface Area: 72 Å2
    Polarizability: 37.8±0.5 10-24cm3
    Surface Tension: 51.4±3.0 dyne/cm
    Molar Volume: 270.5±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) =  4.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-008  (Modified Grain method)
    Subcooled liquid VP: 5.27E-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):  0.7668
       log Kow used: 4.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4547 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.024E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.67  (KowWin est)
  Log Kaw used:  -7.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.860
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9512
   Biowin2 (Non-Linear Model)     :   0.9857
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5206  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5055  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3031
   Biowin6 (MITI Non-Linear Model):   0.1307
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6496
 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):  7.03E-005 Pa (5.27E-007 mm Hg)
  Log Koa (Koawin est  ): 11.860
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0427 
       Octanol/air (Koa) model:  0.178 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.607 
       Mackay model           :  0.774 
       Octanol/air (Koa) model:  0.934 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.4176 E-12 cm3/molecule-sec
      Half-Life =     0.524 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.286 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.69 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.82E+004
      Log Koc:  4.260 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.926E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.140  years  
  Kb Half-Life at pH 7:      11.405  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.057 (BCF = 114)
       log Kow used: 4.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.797E+005  hours   (2.832E+004 days)
    Half-Life from Model Lake : 7.415E+006  hours   (3.089E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              64.58  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.99  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       0.0285          12.6         1000       
   Water     9.83            900          1000       
   Soil      79.3            1.8e+003     1000       
   Sediment  10.8            8.1e+003     0          
     Persistence Time: 1.96e+003 hr

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