ChemSpider 2D Image | Ethyl 2-(2-furoylamino)-4-methyl-5-[(2-methylphenyl)carbamoyl]-3-thiophenecarboxylate | C21H20N2O5S

Ethyl 2-(2-furoylamino)-4-methyl-5-[(2-methylphenyl)carbamoyl]-3-thiophenecarboxylate

  • Molecular FormulaC21H20N2O5S
  • Average mass412.459 Da
  • Monoisotopic mass412.109283 Da
  • ChemSpider ID1690418

More details:

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

2-(2-Furoylamino)-4-méthyl-5-[(2-méthylphényl)carbamoyl]-3-thiophènecarboxylate d'éthyle [French] [ACD/IUPAC Name]
3-Thiophenecarboxylic acid, 2-[(2-furanylcarbonyl)amino]-4-methyl-5-[[(2-methylphenyl)amino]carbonyl]-, ethyl ester [ACD/Index Name]
Ethyl 2-(2-furoylamino)-4-methyl-5-[(2-methylphenyl)carbamoyl]-3-thiophenecarboxylate [ACD/IUPAC Name]
Ethyl 2-(2-furoylamino)-4-methyl-5-[(2-methylphenyl)carbamoyl]thiophene-3-carboxylate
Ethyl-2-(2-furoylamino)-4-methyl-5-[(2-methylphenyl)carbamoyl]-3-thiophencarboxylat [German] [ACD/IUPAC Name]
2-[(Furan-2-carbonyl)-amino]-4-methyl-5-o-tolylcarbamoyl-thiophene-3-carboxylic
2-[(Furan-2-carbonyl)-amino]-4-methyl-5-o-tolylcarbamoyl-thiophene-3-carboxylic acid ethyl ester
312586-50-8 [RN]
ethyl 2-(2-furoylamino)-4-methyl-5-{[(2-methylphenyl)amino]carbonyl}-3-thiophenecarboxylate
ethyl 2-(2-furoylamino)-4-methyl-5-{[(2-methylphenyl)amino]carbonyl}thiophene-3-carboxylate
More...

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

BAS 00745275 [DBID]
EU-0004495 [DBID]
ZINC02925120 [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: 463.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.5±3.0 kJ/mol
    Flash Point: 234.3±28.7 °C
    Index of Refraction: 1.653
    Molar Refractivity: 112.1±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 6.19
    ACD/LogD (pH 5.5): 4.53
    ACD/BCF (pH 5.5): 1641.34
    ACD/KOC (pH 5.5): 6966.80
    ACD/LogD (pH 7.4): 4.53
    ACD/BCF (pH 7.4): 1641.23
    ACD/KOC (pH 7.4): 6966.35
    Polar Surface Area: 126 Å2
    Polarizability: 44.5±0.5 10-24cm3
    Surface Tension: 57.5±3.0 dyne/cm
    Molar Volume: 306.4±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) =  3.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  640.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-014  (Modified Grain method)
    Subcooled liquid VP: 6.49E-012 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):  4.681
       log Kow used: 3.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15515 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.48E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.206E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.21  (KowWin est)
  Log Kaw used:  -12.994  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.204
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2550
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1698  (months      )
   Biowin4 (Primary Survey Model) :   3.7554  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2723
   Biowin6 (MITI Non-Linear Model):   0.0370
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5930
 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):  8.65E-010 Pa (6.49E-012 mm Hg)
  Log Koa (Koawin est  ): 16.204
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.47E+003 
       Octanol/air (Koa) model:  3.93E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.2106 E-12 cm3/molecule-sec
      Half-Life =     0.167 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.999 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3450
      Log Koc:  3.538 

 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 = 1.769 (BCF = 58.75)
       log Kow used: 3.21 (estimated)

 Volatilization from Water:
    Henry LC:  2.48E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.795E+011  hours   (1.998E+010 days)
    Half-Life from Model Lake :  5.23E+012  hours   (2.179E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               7.93  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.79  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       0.00322         4            1000       
   Water     10              1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.418           1.3e+004     0          
     Persistence Time: 2.7e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement