ChemSpider 2D Image | MFCD01458793 | C25H24N2O4S

MFCD01458793

  • Molecular FormulaC25H24N2O4S
  • Average mass448.534 Da
  • Monoisotopic mass448.145691 Da
  • ChemSpider ID1606211

  • Double-bond stereo - Double-bond stereo

More details:

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

3-Thiophenecarboxylic acid, 4-methyl-2-[[(2E)-3-(4-methylphenyl)-1-oxo-2-propen-1-yl]amino]-5-[(phenylamino)carbonyl]-, ethyl ester [ACD/Index Name]
4-Méthyl-2-{[(2E)-3-(4-méthylphényl)-2-propenoyl]amino}-5-(phénylcarbamoyl)-3-thiophènecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-methyl-2-{[(2E)-3-(4-methylphenyl)-2-propenoyl]amino}-5-(phenylcarbamoyl)-3-thiophenecarboxylate [ACD/IUPAC Name]
ETHYL 5-(ANILINOCARBONYL)-4-METHYL-2-{[(2E)-3-(4-METHYLPHENYL)-2-PROPENOYL]AMINO}-3-THIOPHENECARBOXYLATE
Ethyl-4-methyl-2-{[(2E)-3-(4-methylphenyl)-2-propenoyl]amino}-5-(phenylcarbamoyl)-3-thiophencarboxylat [German] [ACD/IUPAC Name]
MFCD01458793
(E)-ethyl 4-methyl-5-(phenylcarbamoyl)-2-(3-(p-tolyl)acrylamido)thiophene-3-carboxylate
312936-52-0 [RN]
ethyl 2-[(2E)-3-(4-methylphenyl)prop-2-enoylamino]-4-methyl-5-(N-phenylcarbamo yl)thiophene-3-carboxylate
ethyl 2-[(2E)-3-(4-methylphenyl)prop-2-enoylamino]-4-methyl-5-(N-phenylcarbamoyl)thiophene-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01151666 [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: 620.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.9±3.0 kJ/mol
    Flash Point: 329.0±31.5 °C
    Index of Refraction: 1.676
    Molar Refractivity: 130.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 7.55
    ACD/LogD (pH 5.5): 5.93
    ACD/BCF (pH 5.5): 18823.22
    ACD/KOC (pH 5.5): 39940.34
    ACD/LogD (pH 7.4): 5.93
    ACD/BCF (pH 7.4): 18821.98
    ACD/KOC (pH 7.4): 39937.71
    Polar Surface Area: 113 Å2
    Polarizability: 51.7±0.5 10-24cm3
    Surface Tension: 56.9±3.0 dyne/cm
    Molar Volume: 346.7±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) =  5.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  687.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  300.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.13E-016  (Modified Grain method)
    Subcooled liquid VP: 3.68E-013 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):  0.07681
       log Kow used: 5.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.010268 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 :   2.96E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.405E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.03  (KowWin est)
  Log Kaw used:  -13.917  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.947
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3659
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1121  (months      )
   Biowin4 (Primary Survey Model) :   3.7083  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1938
   Biowin6 (MITI Non-Linear Model):   0.0179
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7127
 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):  4.91E-011 Pa (3.68E-013 mm Hg)
  Log Koa (Koawin est  ): 18.947
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.11E+004 
       Octanol/air (Koa) model:  2.17E+006 
   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 =  73.7010 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  76.3610 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.742 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.681 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    :  5.085E+004
      Log Koc:  4.706 

 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 = 3.174 (BCF = 1494)
       log Kow used: 5.03 (estimated)

 Volatilization from Water:
    Henry LC:  2.96E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.189E+012  hours   (1.745E+011 days)
    Half-Life from Model Lake :  4.57E+013  hours   (1.904E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              78.63  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.95  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       0.0056          3.07         1000       
   Water     6.28            1.44e+003    1000       
   Soil      73.3            2.88e+003    1000       
   Sediment  20.5            1.3e+004     0          
     Persistence Time: 3.36e+003 hr

    Click to predict properties on the Chemicalize site


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