ChemSpider 2D Image | N-(2,4-Dimethoxyphenyl)-2-{[(2-ethyl-1-piperidinyl)acetyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide | C25H33N3O4S

N-(2,4-Dimethoxyphenyl)-2-{[(2-ethyl-1-piperidinyl)acetyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

  • Molecular FormulaC25H33N3O4S
  • Average mass471.612 Da
  • Monoisotopic mass471.219177 Da
  • ChemSpider ID3460758

More details:

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

1-Piperidineacetamide, N-[3-[[(2,4-dimethoxyphenyl)amino]carbonyl]-5,6-dihydro-4H-cyclopenta[b]thien-2-yl]-2-ethyl- [ACD/Index Name]
N-(2,4-Dimethoxyphenyl)-2-{[(2-ethyl-1-piperidinyl)acetyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophen-3-carboxamid [German] [ACD/IUPAC Name]
N-(2,4-Dimethoxyphenyl)-2-{[(2-ethyl-1-piperidinyl)acetyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide [ACD/IUPAC Name]
N-(2,4-Diméthoxyphényl)-2-{[2-(2-éthyl-1-pipéridinyl)acétyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophène-3-carboxamide [French] [ACD/IUPAC Name]
2-[2-(2-Ethyl-piperidin-1-yl)-acetylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid (2,4-dimethoxy-phenyl)-amide
N-(2,4-dimethoxyphenyl)-2-[2-(2-ethylpiperidin-1-yl)acetamido]-4H,5H,6H-cyclopenta[b]thiophene-3-carboxamide
N-(2,4-dimethoxyphenyl)-2-{[(2-ethylpiperidin-1-yl)acetyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

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

Density: 1.2±0.1 g/cm3
Boiling Point: 621.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.1±3.0 kJ/mol
Flash Point: 329.5±31.5 °C
Index of Refraction: 1.619
Molar Refractivity: 133.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.97
ACD/LogD (pH 5.5): 2.99
ACD/BCF (pH 5.5): 36.54
ACD/KOC (pH 5.5): 124.79
ACD/LogD (pH 7.4): 4.61
ACD/BCF (pH 7.4): 1534.47
ACD/KOC (pH 7.4): 5239.66
Polar Surface Area: 108 Å2
Polarizability: 52.7±0.5 10-24cm3
Surface Tension: 53.9±3.0 dyne/cm
Molar Volume: 379.1±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) =  4.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  691.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.34E-016  (Modified Grain method)
    Subcooled liquid VP: 2.9E-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):  0.07475
       log Kow used: 4.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11375 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.41E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.943E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.87  (KowWin est)
  Log Kaw used:  -14.655  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.525
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1112
   Biowin2 (Non-Linear Model)     :   0.9941
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5278  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3073  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0076
   Biowin6 (MITI Non-Linear Model):   0.0044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2957
 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):  3.87E-011 Pa (2.9E-013 mm Hg)
  Log Koa (Koawin est  ): 19.525
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.76E+004 
       Octanol/air (Koa) model:  8.22E+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 = 320.0837 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.060 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    :  5.026E+004
      Log Koc:  4.701 

 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 = 3.053 (BCF = 1130)
       log Kow used: 4.87 (estimated)

 Volatilization from Water:
    Henry LC:  5.41E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.35E+013  hours   (9.793E+011 days)
    Half-Life from Model Lake : 2.564E+014  hours   (1.068E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              73.16  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.52  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       0.000522        0.802        1000       
   Water     3.24            4.32e+003    1000       
   Soil      85              8.64e+003    1000       
   Sediment  11.7            3.89e+004    0          
     Persistence Time: 8.71e+003 hr

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