Found 2763 results

Search term: MF = 'C_{24}H_{28}N_{2}O_{4}S'
ChemSpider 2D Image | 2-{[(2E)-3-(1,3-Benzodioxol-5-yl)-2-propenoyl]amino}-6-(2-methyl-2-butanyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide | C24H28N2O4S

2-{[(2E)-3-(1,3-Benzodioxol-5-yl)-2-propenoyl]amino}-6-(2-methyl-2-butanyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

  • Molecular FormulaC24H28N2O4S
  • Average mass440.555 Da
  • Monoisotopic mass440.176971 Da
  • ChemSpider ID4659810

  • Double-bond stereo - Double-bond stereo

More details:

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

2-{[(2E)-3-(1,3-Benzodioxol-5-yl)-2-propenoyl]amino}-6-(2-methyl-2-butanyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-carboxamid [German] [ACD/IUPAC Name]
2-{[(2E)-3-(1,3-Benzodioxol-5-yl)-2-propenoyl]amino}-6-(2-methyl-2-butanyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide [ACD/IUPAC Name]
2-{[(2E)-3-(1,3-Benzodioxol-5-yl)-2-propenoyl]amino}-6-(2-méthyl-2-butanyl)-4,5,6,7-tétrahydro-1-benzothiophène-3-carboxamide [French] [ACD/IUPAC Name]
Benzo[b]thiophene-3-carboxamide, 2-[[(2E)-3-(1,3-benzodioxol-5-yl)-1-oxo-2-propen-1-yl]amino]-6-(1,1-dimethylpropyl)-4,5,6,7-tetrahydro- [ACD/Index Name]
2-((2E)-3-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)prop-2-enoylamino)-6-(1,1-dimethylpropyl)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
2-(3-Benzo[1,3]dioxol-5-yl-acryloylamino)-6-(1,1-dimethyl-propyl)-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid amide
2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
2-{[(2E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino}-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
2-{[3-(1,3-benzodioxol-5-yl)acryloyl]amino}-6-(1,1-dimethylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
2-{[3-(1,3-benzodioxol-5-yl)acryloyl]amino}-6-tert-pentyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
More...

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

AK-968/11988166 [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: 607.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.2±3.0 kJ/mol
    Flash Point: 321.0±31.5 °C
    Index of Refraction: 1.652
    Molar Refractivity: 124.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 7.86
    ACD/LogD (pH 5.5): 5.21
    ACD/BCF (pH 5.5): 5391.09
    ACD/KOC (pH 5.5): 16320.22
    ACD/LogD (pH 7.4): 5.21
    ACD/BCF (pH 7.4): 5391.03
    ACD/KOC (pH 7.4): 16320.04
    Polar Surface Area: 119 Å2
    Polarizability: 49.3±0.5 10-24cm3
    Surface Tension: 59.8±3.0 dyne/cm
    Molar Volume: 340.3±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) =  3.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  655.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.38E-015  (Modified Grain method)
    Subcooled liquid VP: 2.58E-012 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):  1.421
       log Kow used: 3.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1066.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.18E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.379E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.61  (KowWin est)
  Log Kaw used:  -9.426  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.036
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0795
   Biowin2 (Non-Linear Model)     :   0.0016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8877  (months      )
   Biowin4 (Primary Survey Model) :   3.4501  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1018
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1693
 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):  3.44E-010 Pa (2.58E-012 mm Hg)
  Log Koa (Koawin est  ): 13.036
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.72E+003 
       Octanol/air (Koa) model:  2.67 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 349.3953 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.041 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.928750 E-17 cm3/molecule-sec
      Half-Life =     0.089 Days (at 7E11 mol/cm3)
      Half-Life =      2.127 Hrs
   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    :  6496
      Log Koc:  3.813 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.077 (BCF = 119.4)
       log Kow used: 3.61 (estimated)

 Volatilization from Water:
    Henry LC:  9.18E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.339E+008  hours   (5.578E+006 days)
    Half-Life from Model Lake :  1.46E+009  hours   (6.085E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              15.79  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.58  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       0.0156          0.546        1000       
   Water     14.1            1.44e+003    1000       
   Soil      84.3            2.88e+003    1000       
   Sediment  1.6             1.3e+004     0          
     Persistence Time: 1.63e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement