Found 3665 results

Search term: MF = 'C_{23}H_{22}N_{2}O_{5}S'
ChemSpider 2D Image | Methyl 2-{[1-(2-furoylamino)-2-oxo-2-phenylethyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate | C23H22N2O5S

Methyl 2-{[1-(2-furoylamino)-2-oxo-2-phenylethyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

  • Molecular FormulaC23H22N2O5S
  • Average mass438.496 Da
  • Monoisotopic mass438.124939 Da
  • ChemSpider ID2127896

More details:

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

2-{[1-(2-Furoylamino)-2-oxo-2-phényléthyl]amino}-4,5,6,7-tétrahydro-1-benzothiophène-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
Benzo[b]thiophene-3-carboxylic acid, 2-[[1-[(2-furanylcarbonyl)amino]-2-oxo-2-phenylethyl]amino]-4,5,6,7-tetrahydro-, methyl ester [ACD/Index Name]
Methyl 2-{[1-(2-furoylamino)-2-oxo-2-phenylethyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate [ACD/IUPAC Name]
Methyl-2-{[1-(2-furoylamino)-2-oxo-2-phenylethyl]amino}-4,5,6,7-tetrahydro-1-benzothiophen-3-carboxylat [German] [ACD/IUPAC Name]
306279-02-7 [RN]
methyl 2-((1-(furan-2-carboxamido)-2-oxo-2-phenylethyl)amino)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
methyl 2-({1-[(furan-2-yl)formamido]-2-oxo-2-phenylethyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
methyl 2-({1-[(furan-2-ylcarbonyl)amino]-2-oxo-2-phenylethyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
methyl 2-[[1-(furan-2-carbonylamino)-2-oxo-2-phenylethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
methyl 2-{[1-(2-furylcarbonylamino)-2-oxo-2-phenylethyl]amino}-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate

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

AG-690/10514058 [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: 729.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 106.5±3.0 kJ/mol
    Flash Point: 394.9±32.9 °C
    Index of Refraction: 1.640
    Molar Refractivity: 117.9±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 6.29
    ACD/LogD (pH 5.5): 4.78
    ACD/BCF (pH 5.5): 2518.09
    ACD/KOC (pH 5.5): 9464.17
    ACD/LogD (pH 7.4): 4.78
    ACD/BCF (pH 7.4): 2518.02
    ACD/KOC (pH 7.4): 9463.91
    Polar Surface Area: 126 Å2
    Polarizability: 46.7±0.5 10-24cm3
    Surface Tension: 57.6±3.0 dyne/cm
    Molar Volume: 326.9±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) =  5.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  610.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.05E-014  (Modified Grain method)
    Subcooled liquid VP: 3.81E-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):  0.07704
       log Kow used: 5.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  158.79 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.67E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.778E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.10  (KowWin est)
  Log Kaw used:  -13.504  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.604
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9336
   Biowin2 (Non-Linear Model)     :   0.9844
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0310  (months      )
   Biowin4 (Primary Survey Model) :   3.3867  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2184
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5039
 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):  5.08E-009 Pa (3.81E-011 mm Hg)
  Log Koa (Koawin est  ): 18.604
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  591 
       Octanol/air (Koa) model:  9.86E+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 = 266.3205 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.917 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  7236
      Log Koc:  3.859 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.390 (BCF = 245.6)
       log Kow used: 5.10 (estimated)

 Volatilization from Water:
    Henry LC:  7.67E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.598E+012  hours   (6.66E+010 days)
    Half-Life from Model Lake : 1.744E+013  hours   (7.266E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              80.63  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    79.94  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       0.000122        0.964        1000       
   Water     5.77            1.44e+003    1000       
   Soil      72.4            2.88e+003    1000       
   Sediment  21.9            1.3e+004     0          
     Persistence Time: 3.62e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement