ChemSpider 2D Image | Ethyl 4-(3,4-dimethylphenyl)-2-[(2-methyl-3-furoyl)amino]-3-thiophenecarboxylate | C21H21NO4S

Ethyl 4-(3,4-dimethylphenyl)-2-[(2-methyl-3-furoyl)amino]-3-thiophenecarboxylate

  • Molecular FormulaC21H21NO4S
  • Average mass383.461 Da
  • Monoisotopic mass383.119141 Da
  • ChemSpider ID871862

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

3-Thiophenecarboxylic acid, 4-(3,4-dimethylphenyl)-2-[[(2-methyl-3-furanyl)carbonyl]amino]-, ethyl ester [ACD/Index Name]
4-(3,4-Diméthylphényl)-2-[(2-méthyl-3-furoyl)amino]-3-thiophènecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-(3,4-dimethylphenyl)-2-[(2-methyl-3-furoyl)amino]-3-thiophenecarboxylate [ACD/IUPAC Name]
Ethyl-4-(3,4-dimethylphenyl)-2-[(2-methyl-3-furoyl)amino]-3-thiophencarboxylat [German] [ACD/IUPAC Name]
4-(3,4-Dimethyl-phenyl)-2-[(2-methyl-furan-3-carbonyl)-amino]-thiophene-3-carboxylic acid ethyl ester
445003-73-6 [RN]
DSVDWFMPIXMCRQ-UHFFFAOYSA-N
ethyl 4-(3,4-dimethylphenyl)-2-(2-methylfuran-3-carboxamido)thiophene-3-carboxylate
ethyl 4-(3,4-dimethylphenyl)-2-[(2-methyl-3-furoyl)amino]thiophene-3-carboxylate
ethyl 4-(3,4-dimethylphenyl)-2-[(2-methylfuran-3-carbonyl)amino]thiophene-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/40707551 [DBID]
ZINC00669005 [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: 461.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.2±3.0 kJ/mol
    Flash Point: 232.8±28.7 °C
    Index of Refraction: 1.609
    Molar Refractivity: 107.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.56
    ACD/LogD (pH 5.5): 5.33
    ACD/BCF (pH 5.5): 6670.31
    ACD/KOC (pH 5.5): 19007.08
    ACD/LogD (pH 7.4): 5.33
    ACD/BCF (pH 7.4): 6670.29
    ACD/KOC (pH 7.4): 19007.00
    Polar Surface Area: 97 Å2
    Polarizability: 42.4±0.5 10-24cm3
    Surface Tension: 48.3±3.0 dyne/cm
    Molar Volume: 309.1±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) =  5.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.31E-012  (Modified Grain method)
    Subcooled liquid VP: 9.03E-010 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):  0.06122
       log Kow used: 5.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.088991 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.85E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.552E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.62  (KowWin est)
  Log Kaw used:  -10.621  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.241
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1133
   Biowin2 (Non-Linear Model)     :   0.9977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2132  (months      )
   Biowin4 (Primary Survey Model) :   3.5233  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2652
   Biowin6 (MITI Non-Linear Model):   0.0422
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3014
 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):  1.2E-007 Pa (9.03E-010 mm Hg)
  Log Koa (Koawin est  ): 16.241
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  24.9 
       Octanol/air (Koa) model:  4.28E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.9676 E-12 cm3/molecule-sec
      Half-Life =     0.175 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.105 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.608E+004
      Log Koc:  4.206 

 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 = 3.629 (BCF = 4255)
       log Kow used: 5.62 (estimated)

 Volatilization from Water:
    Henry LC:  5.85E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.96E+009  hours   (8.166E+007 days)
    Half-Life from Model Lake : 2.138E+010  hours   (8.908E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              89.62  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.86  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       0.00262         4.21         1000       
   Water     3.63            1.44e+003    1000       
   Soil      57.5            2.88e+003    1000       
   Sediment  38.8            1.3e+004     0          
     Persistence Time: 4.44e+003 hr

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