ChemSpider 2D Image | 4-(Ethoxycarbonyl)-2-methoxyphenyl 2-thiophenecarboxylate | C15H14O5S

4-(Ethoxycarbonyl)-2-methoxyphenyl 2-thiophenecarboxylate

  • Molecular FormulaC15H14O5S
  • Average mass306.334 Da
  • Monoisotopic mass306.056183 Da
  • ChemSpider ID6484194

More details:

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

2-Thiophènecarboxylate de 4-(éthoxycarbonyl)-2-méthoxyphényle [French] [ACD/IUPAC Name]
2-Thiophenecarboxylic acid, 4-(ethoxycarbonyl)-2-methoxyphenyl ester [ACD/Index Name]
4-(Ethoxycarbonyl)-2-methoxyphenyl 2-thiophenecarboxylate [ACD/IUPAC Name]
4-(Ethoxycarbonyl)-2-methoxyphenyl-2-thiophencarboxylat [German] [ACD/IUPAC Name]
(4-ethoxycarbonyl-2-methoxyphenyl) thiophene-2-carboxylate
4-(ethoxycarbonyl)-2-methoxyphenyl thiophene-2-carboxylate
825604-14-6 [RN]
AC1P0YG9
AGN-PC-0M994V
MCULE-8628629442
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-652/43265326 [DBID]
ZINC07041062 [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: 476.9±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.1±3.0 kJ/mol
    Flash Point: 242.2±27.3 °C
    Index of Refraction: 1.573
    Molar Refractivity: 79.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.85
    ACD/LogD (pH 5.5): 3.73
    ACD/BCF (pH 5.5): 399.42
    ACD/KOC (pH 5.5): 2533.40
    ACD/LogD (pH 7.4): 3.73
    ACD/BCF (pH 7.4): 399.42
    ACD/KOC (pH 7.4): 2533.40
    Polar Surface Area: 90 Å2
    Polarizability: 31.5±0.5 10-24cm3
    Surface Tension: 46.7±3.0 dyne/cm
    Molar Volume: 240.7±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) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  382.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.93E-006  (Modified Grain method)
    Subcooled liquid VP: 2.27E-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):  18.09
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  50.78 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.53E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.529E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -6.841  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.111
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0820
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7445  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9408  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7830
   Biowin6 (MITI Non-Linear Model):   0.7477
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6521
 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):  0.00303 Pa (2.27E-005 mm Hg)
  Log Koa (Koawin est  ): 10.111
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000991 
       Octanol/air (Koa) model:  0.00317 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0346 
       Mackay model           :  0.0735 
       Octanol/air (Koa) model:  0.202 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.7485 E-12 cm3/molecule-sec
      Half-Life =     0.725 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.703 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.054 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  575.7
      Log Koc:  2.760 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.528E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.251  days   
  Kb Half-Life at pH 7:      52.507  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.820 (BCF = 66.02)
       log Kow used: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  3.53E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.903E+005  hours   (1.21E+004 days)
    Half-Life from Model Lake : 3.167E+006  hours   (1.32E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               8.76  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.62  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       0.0262          17.4         1000       
   Water     12.3            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  0.519           8.1e+003     0          
     Persistence Time: 1.76e+003 hr

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