ChemSpider 2D Image | Ethyl 2-acetamido-4-phenyl-3-thiophenecarboxylate | C15H15NO3S

Ethyl 2-acetamido-4-phenyl-3-thiophenecarboxylate

  • Molecular FormulaC15H15NO3S
  • Average mass289.349 Da
  • Monoisotopic mass289.077271 Da
  • ChemSpider ID590607

More details:

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

2-Acétamido-4-phényl-3-thiophènecarboxylate d'éthyle [French] [ACD/IUPAC Name]
3-Thiophenecarboxylic acid, 2-(acetylamino)-4-phenyl-, ethyl ester [ACD/Index Name]
Ethyl 2-acetamido-4-phenyl-3-thiophenecarboxylate [ACD/IUPAC Name]
Ethyl 2-acetamido-4-phenylthiophene-3-carboxylate
Ethyl-2-acetamido-4-phenyl-3-thiophencarboxylat [German] [ACD/IUPAC Name]
13130-37-5 [RN]
2-Acetylamino-4-phenyl-thiophene-3-carboxylic acid ethyl ester
ethyl 2-(acetylamino)-4-phenyl-3-thiophenecarboxylate
ethyl 2-(acetylamino)-4-phenylthiophene-3-carboxylate
MFCD00426588 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0654/0030417 [DBID]
BAS 01516966 [DBID]
Enamine_000089 [DBID]
EU-0000698 [DBID]
ZINC00041914 [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: 484.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.9±3.0 kJ/mol
    Flash Point: 246.5±28.7 °C
    Index of Refraction: 1.606
    Molar Refractivity: 79.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.62
    ACD/LogD (pH 5.5): 3.43
    ACD/BCF (pH 5.5): 240.05
    ACD/KOC (pH 5.5): 1759.65
    ACD/LogD (pH 7.4): 3.43
    ACD/BCF (pH 7.4): 240.05
    ACD/KOC (pH 7.4): 1759.65
    Polar Surface Area: 84 Å2
    Polarizability: 31.7±0.5 10-24cm3
    Surface Tension: 48.7±3.0 dyne/cm
    Molar Volume: 231.7±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) =  3.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.17E-009  (Modified Grain method)
    Subcooled liquid VP: 1.48E-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):  38.04
       log Kow used: 3.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  65.259 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.20E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.172E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.01  (KowWin est)
  Log Kaw used:  -10.046  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.056
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1222
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6678  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8696  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4212
   Biowin6 (MITI Non-Linear Model):   0.2131
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0475
 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):  1.97E-005 Pa (1.48E-007 mm Hg)
  Log Koa (Koawin est  ): 13.056
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.152 
       Octanol/air (Koa) model:  2.79 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.846 
       Mackay model           :  0.924 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.9507 E-12 cm3/molecule-sec
      Half-Life =     1.345 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.143 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.885 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  702.9
      Log Koc:  2.847 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.618 (BCF = 41.48)
       log Kow used: 3.01 (estimated)

 Volatilization from Water:
    Henry LC:  2.2E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.527E+008  hours   (1.886E+007 days)
    Half-Life from Model Lake : 4.938E+009  hours   (2.058E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               5.78  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.65  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       0.00015         32.3         1000       
   Water     12.8            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  0.298           8.1e+003     0          
     Persistence Time: 1.78e+003 hr

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