ChemSpider 2D Image | Ethyl 4-oxo-4-(2-thienyl)butanoate | C10H12O3S

Ethyl 4-oxo-4-(2-thienyl)butanoate

  • Molecular FormulaC10H12O3S
  • Average mass212.266 Da
  • Monoisotopic mass212.050720 Da
  • ChemSpider ID3088795

More details:

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

2-Thiophenebutanoic acid, γ-oxo-, ethyl ester [ACD/Index Name]
4-Oxo-4-(2-thiényl)butanoate d'éthyle [French] [ACD/IUPAC Name]
4-Oxo-4-thiophen-2-yl-butyric acid ethyl ester
Ethyl 4-oxo-4-(2-thienyl)butanoate [ACD/IUPAC Name]
Ethyl-4-oxo-4-(2-thienyl)butanoat [German] [ACD/IUPAC Name]
4-oxo-4-thiophen-2-ylbutyric acid ethyl ester
4-OXO-4-THIOPHEN-2-YL-BUTYRICACIDETHYLESTER
59086-25-8 [RN]
ethyl 4-oxo-4-(thiophen-2-yl)butanoate
ethyl-4-oxo-4-(thiophen-2-yl)butanoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03886156 [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: 334.1±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.7±3.0 kJ/mol
Flash Point: 155.8±22.3 °C
Index of Refraction: 1.523
Molar Refractivity: 55.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.98
ACD/LogD (pH 5.5): 1.89
ACD/BCF (pH 5.5): 16.18
ACD/KOC (pH 5.5): 255.25
ACD/LogD (pH 7.4): 1.89
ACD/BCF (pH 7.4): 16.18
ACD/KOC (pH 7.4): 255.25
Polar Surface Area: 72 Å2
Polarizability: 21.8±0.5 10-24cm3
Surface Tension: 42.5±3.0 dyne/cm
Molar Volume: 180.0±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) =  2.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  306.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000353  (Modified Grain method)
    Subcooled liquid VP: 0.00137 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):  716.8
       log Kow used: 2.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2500.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.24E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.375E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.02  (KowWin est)
  Log Kaw used:  -6.038  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.058
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8275
   Biowin2 (Non-Linear Model)     :   0.9739
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8478  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7482  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7154
   Biowin6 (MITI Non-Linear Model):   0.7934
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3282
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.183 Pa (0.00137 mm Hg)
  Log Koa (Koawin est  ): 8.058
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.64E-005 
       Octanol/air (Koa) model:  2.81E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000593 
       Mackay model           :  0.00131 
       Octanol/air (Koa) model:  0.00224 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.3400 E-12 cm3/molecule-sec
      Half-Life =     0.867 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.401 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000953 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  44.54
      Log Koc:  1.649 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.465E-002  L/mol-sec
  Kb Half-Life at pH 8:     179.673  days   
  Kb Half-Life at pH 7:       4.919  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.013 (BCF = 1.03)
       log Kow used: 2.02 (estimated)

 Volatilization from Water:
    Henry LC:  2.24E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.808E+004  hours   (1587 days)
    Half-Life from Model Lake : 4.156E+005  hours   (1.732E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.27  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.17  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       0.344           20.8         1000       
   Water     24.2            360          1000       
   Soil      75.4            720          1000       
   Sediment  0.0873          3.24e+003    0          
     Persistence Time: 632 hr

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