ChemSpider 2D Image | 2-(4-Ethylphenyl)-2-oxoethyl 2-thiophenecarboxylate | C15H14O3S

2-(4-Ethylphenyl)-2-oxoethyl 2-thiophenecarboxylate

  • Molecular FormulaC15H14O3S
  • Average mass274.335 Da
  • Monoisotopic mass274.066376 Da
  • ChemSpider ID789833

More details:

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

2-(4-Ethylphenyl)-2-oxoethyl 2-thiophenecarboxylate [ACD/IUPAC Name]
2-(4-Ethylphenyl)-2-oxoethyl-2-thiophencarboxylat [German] [ACD/IUPAC Name]
2-Thiophènecarboxylate de 2-(4-éthylphényl)-2-oxoéthyle [French] [ACD/IUPAC Name]
2-Thiophenecarboxylic acid, 2-(4-ethylphenyl)-2-oxoethyl ester [ACD/Index Name]
[2-(4-ethylphenyl)-2-oxoethyl] thiophene-2-carboxylate
2-(4-ethylphenyl)-2-oxoethyl thiophene-2-carboxylate
524043-08-1 [RN]
AC1LIEFN
AGN-PC-0JXUND
CHEMBL1567375
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-918/41945308 [DBID]
MLS000534778 [DBID]
SMR000142234 [DBID]
ZINC00482449 [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: 446.2±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.4±3.0 kJ/mol
    Flash Point: 223.6±25.9 °C
    Index of Refraction: 1.585
    Molar Refractivity: 75.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.27
    ACD/LogD (pH 5.5): 3.96
    ACD/BCF (pH 5.5): 604.17
    ACD/KOC (pH 5.5): 3406.88
    ACD/LogD (pH 7.4): 3.96
    ACD/BCF (pH 7.4): 604.17
    ACD/KOC (pH 7.4): 3406.88
    Polar Surface Area: 72 Å2
    Polarizability: 30.0±0.5 10-24cm3
    Surface Tension: 47.6±3.0 dyne/cm
    Molar Volume: 225.5±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) =  3.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  383.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-006  (Modified Grain method)
    Subcooled liquid VP: 2.12E-005 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):  16.76
       log Kow used: 3.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  55.969 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.61E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.274E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.53  (KowWin est)
  Log Kaw used:  -5.972  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.502
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8526
   Biowin2 (Non-Linear Model)     :   0.9650
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6358  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5901  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4091
   Biowin6 (MITI Non-Linear Model):   0.2790
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2273
 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):  0.00283 Pa (2.12E-005 mm Hg)
  Log Koa (Koawin est  ): 9.502
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00106 
       Octanol/air (Koa) model:  0.00078 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0369 
       Mackay model           :  0.0783 
       Octanol/air (Koa) model:  0.0587 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.7195 E-12 cm3/molecule-sec
      Half-Life =     1.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.206 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0576 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  912.2
      Log Koc:  2.960 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.242E-001  L/mol-sec
  Kb Half-Life at pH 8:      12.852  days   
  Kb Half-Life at pH 7:     128.523  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.176 (BCF = 15.01)
       log Kow used: 3.53 (estimated)

 Volatilization from Water:
    Henry LC:  2.61E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.716E+004  hours   (1548 days)
    Half-Life from Model Lake : 4.055E+005  hours   (1.69E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              13.73  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.54  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       0.158           26.4         1000       
   Water     12.7            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  0.991           8.1e+003     0          
     Persistence Time: 1.63e+003 hr

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