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Search term: MF = 'C_{23}H_{22}N_{2}O_{5}S'
ChemSpider 2D Image | Ethyl 2-(benzoylamino)-5-[(3-methoxyphenyl)carbamoyl]-4-methyl-3-thiophenecarboxylate | C23H22N2O5S

Ethyl 2-(benzoylamino)-5-[(3-methoxyphenyl)carbamoyl]-4-methyl-3-thiophenecarboxylate

  • Molecular FormulaC23H22N2O5S
  • Average mass438.496 Da
  • Monoisotopic mass438.124939 Da
  • ChemSpider ID2371193

More details:

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

2-(Benzoylamino)-5-[(3-méthoxyphényl)carbamoyl]-4-méthyl-3-thiophènecarboxylate d'éthyle [French] [ACD/IUPAC Name]
3-Thiophenecarboxylic acid, 2-(benzoylamino)-5-[[(3-methoxyphenyl)amino]carbonyl]-4-methyl-, ethyl ester [ACD/Index Name]
Ethyl 2-(benzoylamino)-5-[(3-methoxyphenyl)carbamoyl]-4-methyl-3-thiophenecarboxylate [ACD/IUPAC Name]
Ethyl 2-(benzoylamino)-5-[(3-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
Ethyl-2-(benzoylamino)-5-[(3-methoxyphenyl)carbamoyl]-4-methyl-3-thiophencarboxylat [German] [ACD/IUPAC Name]
2-Benzoylamino-5-(3-methoxy-phenylcarbamoyl)-4-methyl-thiophene-3-carboxylic acid ethyl ester
330952-23-3 [RN]
ethyl 2-(benzoylamino)-5-{[(3-methoxyphenyl)amino]carbonyl}-4-methylthiophene-3-carboxylate
ethyl 2-benzamido-5-((3-methoxyphenyl)carbamoyl)-4-methylthiophene-3-carboxylate
ethyl 2-benzamido-5-[(3-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/11972608 [DBID]
BAS 00745066 [DBID]
ZINC02757767 [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: 502.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.1±3.0 kJ/mol
    Flash Point: 257.4±30.1 °C
    Index of Refraction: 1.656
    Molar Refractivity: 121.7±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 6.13
    ACD/LogD (pH 5.5): 4.87
    ACD/BCF (pH 5.5): 2946.91
    ACD/KOC (pH 5.5): 10591.74
    ACD/LogD (pH 7.4): 4.87
    ACD/BCF (pH 7.4): 2946.66
    ACD/KOC (pH 7.4): 10590.84
    Polar Surface Area: 122 Å2
    Polarizability: 48.2±0.5 10-24cm3
    Surface Tension: 56.6±3.0 dyne/cm
    Molar Volume: 331.3±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) =  4.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  672.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.46E-016  (Modified Grain method)
    Subcooled liquid VP: 9.09E-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):  0.4728
       log Kow used: 4.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.023813 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.154E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.18  (KowWin est)
  Log Kaw used:  -14.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.445
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4479
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1510  (months      )
   Biowin4 (Primary Survey Model) :   3.8684  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3655
   Biowin6 (MITI Non-Linear Model):   0.0609
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0954
 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):  1.21E-010 Pa (9.09E-013 mm Hg)
  Log Koa (Koawin est  ): 18.445
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.48E+004 
       Octanol/air (Koa) model:  6.84E+005 
   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 = 151.4781 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.847 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2740
      Log Koc:  3.438 

 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 = 2.520 (BCF = 330.9)
       log Kow used: 4.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.218E+012  hours   (3.841E+011 days)
    Half-Life from Model Lake : 1.006E+014  hours   (4.19E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              38.89  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    38.50  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       0.00126         1.69         1000       
   Water     8.37            1.44e+003    1000       
   Soil      87.7            2.88e+003    1000       
   Sediment  3.88            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

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