ChemSpider 2D Image | Ethyl 4-cyano-5-{[(4-methoxyphenoxy)acetyl]amino}-3-methyl-2-thiophenecarboxylate | C18H18N2O5S

Ethyl 4-cyano-5-{[(4-methoxyphenoxy)acetyl]amino}-3-methyl-2-thiophenecarboxylate

  • Molecular FormulaC18H18N2O5S
  • Average mass374.411 Da
  • Monoisotopic mass374.093628 Da
  • ChemSpider ID1341261

More details:

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

2-Thiophenecarboxylic acid, 4-cyano-5-[[2-(4-methoxyphenoxy)acetyl]amino]-3-methyl-, ethyl ester [ACD/Index Name]
4-Cyano-5-{[2-(4-méthoxyphénoxy)acétyl]amino}-3-méthyl-2-thiophènecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-cyano-5-{[(4-methoxyphenoxy)acetyl]amino}-3-methyl-2-thiophenecarboxylate [ACD/IUPAC Name]
ethyl 4-cyano-5-{[(4-methoxyphenoxy)acetyl]amino}-3-methylthiophene-2-carboxylate
Ethyl-4-cyan-5-{[(4-methoxyphenoxy)acetyl]amino}-3-methyl-2-thiophencarboxylat [German] [ACD/IUPAC Name]
2-thiophenecarboxylic acid, 4-cyano-5-[[(4-methoxyphenoxy)acetyl]amino]-3-methyl-, ethyl ester
443121-93-5 [RN]
4-Cyano-5-[2-(4-methoxy-phenoxy)-acetylamino]-3-methyl-thiophene-2-carboxylic acid ethyl ester
AC1LVIJR
AGN-PC-0K82X5
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 04435401 [DBID]
ZINC01965082 [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: 604.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.8±3.0 kJ/mol
    Flash Point: 319.1±31.5 °C
    Index of Refraction: 1.592
    Molar Refractivity: 95.7±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 3.48
    ACD/LogD (pH 5.5): 3.00
    ACD/BCF (pH 5.5): 112.71
    ACD/KOC (pH 5.5): 1024.23
    ACD/LogD (pH 7.4): 3.00
    ACD/BCF (pH 7.4): 112.69
    ACD/KOC (pH 7.4): 1024.09
    Polar Surface Area: 126 Å2
    Polarizability: 37.9±0.5 10-24cm3
    Surface Tension: 59.2±5.0 dyne/cm
    Molar Volume: 282.9±5.0 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) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.24E-012  (Modified Grain method)
    Subcooled liquid VP: 1.38E-009 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):  1.653
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.3774 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.54E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.158E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -13.645  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.345
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5791
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1843  (months      )
   Biowin4 (Primary Survey Model) :   3.7624  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7047
   Biowin6 (MITI Non-Linear Model):   0.4046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0646
 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):  1.84E-007 Pa (1.38E-009 mm Hg)
  Log Koa (Koawin est  ): 17.345
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.3 
       Octanol/air (Koa) model:  5.43E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.4702 E-12 cm3/molecule-sec
      Half-Life =     0.376 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.508 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  229.6
      Log Koc:  2.361 

 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 = 2.149 (BCF = 141.1)
       log Kow used: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  5.54E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.045E+012  hours   (8.521E+010 days)
    Half-Life from Model Lake : 2.231E+013  hours   (9.295E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              18.44  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  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       2.66e-006       9.02         1000       
   Water     8.88            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.27            1.3e+004     0          
     Persistence Time: 2.87e+003 hr

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