ChemSpider 2D Image | Methyl 2-(benzoylamino)-5-{[4-(ethoxycarbonyl)phenyl]carbamoyl}-4-methyl-3-thiophenecarboxylate | C24H22N2O6S

Methyl 2-(benzoylamino)-5-{[4-(ethoxycarbonyl)phenyl]carbamoyl}-4-methyl-3-thiophenecarboxylate

  • Molecular FormulaC24H22N2O6S
  • Average mass466.506 Da
  • Monoisotopic mass466.119843 Da
  • ChemSpider ID962018

More details:

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

2-(Benzoylamino)-5-{[4-(éthoxycarbonyl)phényl]carbamoyl}-4-méthyl-3-thiophènecarboxylate de méthyle [French] [ACD/IUPAC Name]
3-Thiophenecarboxylic acid, 2-(benzoylamino)-5-[[[4-(ethoxycarbonyl)phenyl]amino]carbonyl]-4-methyl-, methyl ester [ACD/Index Name]
Methyl 2-(benzoylamino)-5-{[4-(ethoxycarbonyl)phenyl]carbamoyl}-4-methyl-3-thiophenecarboxylate [ACD/IUPAC Name]
Methyl-2-(benzoylamino)-5-{[4-(ethoxycarbonyl)phenyl]carbamoyl}-4-methyl-3-thiophencarboxylat [German] [ACD/IUPAC Name]
2-Benzoylamino-5-(4-ethoxycarbonyl-phenylcarbamoyl)-4-methyl-thiophene-3-carboxylic acid methyl ester
335410-92-9 [RN]
Methyl 2-benzamido-5-((4-(ethoxycarbonyl)phenyl)carbamoyl)-4-methylthiophene-3-carboxylate
METHYL 2-BENZAMIDO-5-{[4-(ETHOXYCARBONYL)PHENYL]CARBAMOYL}-4-METHYLTHIOPHENE-3-CARBOXYLATE
MFCD01450943

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

BAS 02498242 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 531.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.6±3.0 kJ/mol
Flash Point: 275.0±30.1 °C
Index of Refraction: 1.656
Molar Refractivity: 126.8±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.38
ACD/LogD (pH 5.5): 5.17
ACD/BCF (pH 5.5): 4974.78
ACD/KOC (pH 5.5): 15407.89
ACD/LogD (pH 7.4): 5.17
ACD/BCF (pH 7.4): 4974.31
ACD/KOC (pH 7.4): 15406.45
Polar Surface Area: 139 Å2
Polarizability: 50.3±0.5 10-24cm3
Surface Tension: 59.0±3.0 dyne/cm
Molar Volume: 345.2±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) =  4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  681.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  297.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.84E-016  (Modified Grain method)
    Subcooled liquid VP: 5.25E-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):  0.2344
       log Kow used: 4.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.080597 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.267E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.33  (KowWin est)
  Log Kaw used:  -15.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.557
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4769
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2874  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9798  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4307
   Biowin6 (MITI Non-Linear Model):   0.0816
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1016
 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):  7E-011 Pa (5.25E-013 mm Hg)
  Log Koa (Koawin est  ): 19.557
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.29E+004 
       Octanol/air (Koa) model:  8.85E+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 =  17.8808 E-12 cm3/molecule-sec
      Half-Life =     0.598 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.178 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    :  1804
      Log Koc:  3.256 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.557E-002  L/mol-sec
  Kb Half-Life at pH 8:      83.941  days   
  Kb Half-Life at pH 7:       2.298  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.635 (BCF = 431.5)
       log Kow used: 4.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.721E+013  hours   (3.634E+012 days)
    Half-Life from Model Lake : 9.514E+014  hours   (3.964E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              46.89  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    46.44  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       0.000383        14.4         1000       
   Water     10.4            900          1000       
   Soil      84.3            1.8e+003     1000       
   Sediment  5.29            8.1e+003     0          
     Persistence Time: 1.94e+003 hr

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