ChemSpider 2D Image | Ethyl 2-{[(2E)-3-(4-chlorophenyl)-2-propenoyl]amino}-5-(diethylcarbamoyl)-4-methyl-3-thiophenecarboxylate | C22H25ClN2O4S

Ethyl 2-{[(2E)-3-(4-chlorophenyl)-2-propenoyl]amino}-5-(diethylcarbamoyl)-4-methyl-3-thiophenecarboxylate

  • Molecular FormulaC22H25ClN2O4S
  • Average mass448.963 Da
  • Monoisotopic mass448.122345 Da
  • ChemSpider ID1027559

  • Double-bond stereo - Double-bond stereo

More details:

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

2-{[(2E)-3-(4-Chlorophényl)-2-propenoyl]amino}-5-(diéthylcarbamoyl)-4-méthyl-3-thiophènecarboxylate d'éthyle [French] [ACD/IUPAC Name]
3-Thiophenecarboxylic acid, 2-[[(2E)-3-(4-chlorophenyl)-1-oxo-2-propen-1-yl]amino]-5-[(diethylamino)carbonyl]-4-methyl-, ethyl ester [ACD/Index Name]
Ethyl 2-{[(2E)-3-(4-chlorophenyl)-2-propenoyl]amino}-5-(diethylcarbamoyl)-4-methyl-3-thiophenecarboxylate [ACD/IUPAC Name]
Ethyl-2-{[(2E)-3-(4-chlorphenyl)-2-propenoyl]amino}-5-(diethylcarbamoyl)-4-methyl-3-thiophencarboxylat [German] [ACD/IUPAC Name]
(E)-ethyl 2-(3-(4-chlorophenyl)acrylamido)-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
2-[3-(4-Chloro-phenyl)-acryloylamino]-5-diethylcarbamoyl-4-methyl-thiophene-3-carboxylic acid ethyl ester
354995-19-0 [RN]
ETHYL 2-[(2E)-3-(4-CHLOROPHENYL)PROP-2-ENAMIDO]-5-(DIETHYLCARBAMOYL)-4-METHYLTHIOPHENE-3-CARBOXYLATE
ethyl 2-[(2E)-3-(4-chlorophenyl)prop-2-enoylamino]-5-(N,N-diethylcarbamoyl)-4-methylthiophene-3-carboxylate
ethyl 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/12096189 [DBID]
ZINC00995902 [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: 671.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 98.7±3.0 kJ/mol
    Flash Point: 360.0±31.5 °C
    Index of Refraction: 1.620
    Molar Refractivity: 123.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 7.20
    ACD/LogD (pH 5.5): 5.54
    ACD/BCF (pH 5.5): 9513.98
    ACD/KOC (pH 5.5): 24507.63
    ACD/LogD (pH 7.4): 5.54
    ACD/BCF (pH 7.4): 9513.67
    ACD/KOC (pH 7.4): 24506.82
    Polar Surface Area: 104 Å2
    Polarizability: 49.0±0.5 10-24cm3
    Surface Tension: 51.2±3.0 dyne/cm
    Molar Volume: 351.8±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) =  4.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  616.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.25E-014  (Modified Grain method)
    Subcooled liquid VP: 2.81E-011 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):  0.4412
       log Kow used: 4.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.68132 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.06E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.369E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.14  (KowWin est)
  Log Kaw used:  -12.903  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.043
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0005
   Biowin2 (Non-Linear Model)     :   0.9906
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9573  (months      )
   Biowin4 (Primary Survey Model) :   3.6059  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2158
   Biowin6 (MITI Non-Linear Model):   0.0141
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5914
 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):  3.75E-009 Pa (2.81E-011 mm Hg)
  Log Koa (Koawin est  ): 17.043
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  801 
       Octanol/air (Koa) model:  2.71E+004 
   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 =  80.6457 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  83.3057 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.592 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.541 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  7754
      Log Koc:  3.890 

 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 = 2.487 (BCF = 307.2)
       log Kow used: 4.14 (estimated)

 Volatilization from Water:
    Henry LC:  3.06E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.054E+011  hours   (1.689E+010 days)
    Half-Life from Model Lake : 4.423E+012  hours   (1.843E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              36.84  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    36.46  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       0.000814        2.84         1000       
   Water     8.35            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  3.52            1.3e+004     0          
     Persistence Time: 2.94e+003 hr

    Click to predict properties on the Chemicalize site


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