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Search term: MF = 'C_{24}H_{28}N_{2}O_{4}S'
ChemSpider 2D Image | N-(3-Ethoxypropyl)-2-{[(5-methyl-1-benzofuran-3-yl)acetyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide | C24H28N2O4S

N-(3-Ethoxypropyl)-2-{[(5-methyl-1-benzofuran-3-yl)acetyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

  • Molecular FormulaC24H28N2O4S
  • Average mass440.555 Da
  • Monoisotopic mass440.176971 Da
  • ChemSpider ID10895543

More details:

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

3-Benzofuranacetamide, N-[3-[[(3-ethoxypropyl)amino]carbonyl]-5,6-dihydro-4H-cyclopenta[b]thien-2-yl]-5-methyl- [ACD/Index Name]
N-(3-Ethoxypropyl)-2-{[(5-methyl-1-benzofuran-3-yl)acetyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophen-3-carboxamid [German] [ACD/IUPAC Name]
N-(3-Ethoxypropyl)-2-{[(5-methyl-1-benzofuran-3-yl)acetyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide [ACD/IUPAC Name]
N-(3-Éthoxypropyl)-2-{[2-(5-méthyl-1-benzofuran-3-yl)acétyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophène-3-carboxamide [French] [ACD/IUPAC Name]
2-[2-(5-Methyl-benzofuran-3-yl)-acetylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid (3-ethoxy-propyl)-amide
N-(3-ethoxypropyl)-2-[[2-(5-methyl-1-benzofuran-3-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
N-{3-[N-(3-ethoxypropyl)carbamoyl](4,5,6-trihydrocyclopenta[1,2-d]thiophen-2-yl)}-2-(5-methylbenzo[b]furan-3-yl)acetamide

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

Density: 1.3±0.1 g/cm3
Boiling Point: 633.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.6±3.0 kJ/mol
Flash Point: 336.8±31.5 °C
Index of Refraction: 1.635
Molar Refractivity: 124.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.27
ACD/LogD (pH 5.5): 5.00
ACD/BCF (pH 5.5): 3714.48
ACD/KOC (pH 5.5): 12500.49
ACD/LogD (pH 7.4): 5.00
ACD/BCF (pH 7.4): 3714.49
ACD/KOC (pH 7.4): 12500.49
Polar Surface Area: 109 Å2
Polarizability: 49.3±0.5 10-24cm3
Surface Tension: 53.4±3.0 dyne/cm
Molar Volume: 347.7±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) =  5.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  676.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.13E-016  (Modified Grain method)
    Subcooled liquid VP: 7.21E-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):  0.07352
       log Kow used: 5.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.44711 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.13E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.622E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.11  (KowWin est)
  Log Kaw used:  -13.478  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.588
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8294
   Biowin2 (Non-Linear Model)     :   0.7339
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8091  (months      )
   Biowin4 (Primary Survey Model) :   3.3391  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2188
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7714
 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):  9.61E-011 Pa (7.21E-013 mm Hg)
  Log Koa (Koawin est  ): 18.588
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.12E+004 
       Octanol/air (Koa) model:  9.51E+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 = 314.1988 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.510 Min
   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    :  2.856E+004
      Log Koc:  4.456 

 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 = 3.237 (BCF = 1725)
       log Kow used: 5.11 (estimated)

 Volatilization from Water:
    Henry LC:  8.13E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.512E+012  hours   (6.298E+010 days)
    Half-Life from Model Lake : 1.649E+013  hours   (6.871E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              80.90  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.20  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       0.00543         0.817        1000       
   Water     6.51            1.44e+003    1000       
   Soil      68.3            2.88e+003    1000       
   Sediment  25.2            1.3e+004     0          
     Persistence Time: 3.07e+003 hr

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