ChemSpider 2D Image | 2-(4-Methoxyphenyl)-2-oxoethyl 4-oxo-4-(2-thienyl)butanoate | C17H16O5S

2-(4-Methoxyphenyl)-2-oxoethyl 4-oxo-4-(2-thienyl)butanoate

  • Molecular FormulaC17H16O5S
  • Average mass332.371 Da
  • Monoisotopic mass332.071838 Da
  • ChemSpider ID1757177

More details:

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

2-(4-Methoxyphenyl)-2-oxoethyl 4-oxo-4-(2-thienyl)butanoate [ACD/IUPAC Name]
2-(4-Methoxyphenyl)-2-oxoethyl-4-oxo-4-(2-thienyl)butanoat [German] [ACD/IUPAC Name]
2-Thiophenebutanoic acid, γ-oxo-, 2-(4-methoxyphenyl)-2-oxoethyl ester [ACD/Index Name]
4-Oxo-4-(2-thiényl)butanoate de 2-(4-méthoxyphényl)-2-oxoéthyle [French] [ACD/IUPAC Name]

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

ZINC03234678 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 509.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.0±3.0 kJ/mol
Flash Point: 262.0±27.3 °C
Index of Refraction: 1.572
Molar Refractivity: 86.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.00
ACD/LogD (pH 5.5): 2.65
ACD/BCF (pH 5.5): 61.37
ACD/KOC (pH 5.5): 662.87
ACD/LogD (pH 7.4): 2.65
ACD/BCF (pH 7.4): 61.37
ACD/KOC (pH 7.4): 662.87
Polar Surface Area: 98 Å2
Polarizability: 34.3±0.5 10-24cm3
Surface Tension: 49.0±3.0 dyne/cm
Molar Volume: 263.4±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) =  2.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.05E-008  (Modified Grain method)
    Subcooled liquid VP: 8.14E-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):  64.24
       log Kow used: 2.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  233.23 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.40E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.396E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.45  (KowWin est)
  Log Kaw used:  -10.415  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.865
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9091
   Biowin2 (Non-Linear Model)     :   0.9761
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5018  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6298  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7040
   Biowin6 (MITI Non-Linear Model):   0.6260
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2674
 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):  0.000109 Pa (8.14E-007 mm Hg)
  Log Koa (Koawin est  ): 12.865
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0276 
       Octanol/air (Koa) model:  1.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.5 
       Mackay model           :  0.689 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.2316 E-12 cm3/molecule-sec
      Half-Life =     0.332 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.982 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.594 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  119.2
      Log Koc:  2.076 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.381E-001  L/mol-sec
  Kb Half-Life at pH 8:      10.869  days   
  Kb Half-Life at pH 7:     108.688  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.345 (BCF = 2.211)
       log Kow used: 2.45 (estimated)

 Volatilization from Water:
    Henry LC:  9.4E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.136E+009  hours   (4.731E+007 days)
    Half-Life from Model Lake : 1.239E+010  hours   (5.161E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.96  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.86  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       1.83e-005       7.96         1000       
   Water     16.5            900          1000       
   Soil      83.3            1.8e+003     1000       
   Sediment  0.124           8.1e+003     0          
     Persistence Time: 1.63e+003 hr

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