ChemSpider 2D Image | 2-[(N,N-Dipropylglycyl)amino]-N-(4-methoxyphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide | C23H31N3O3S

2-[(N,N-Dipropylglycyl)amino]-N-(4-methoxyphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

  • Molecular FormulaC23H31N3O3S
  • Average mass429.576 Da
  • Monoisotopic mass429.208618 Da
  • ChemSpider ID4329101

More details:

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

2-[(N,N-Dipropylglycyl)amino]-N-(4-methoxyphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-3-carboxamid [German] [ACD/IUPAC Name]
2-[(N,N-Dipropylglycyl)amino]-N-(4-methoxyphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide [ACD/IUPAC Name]
2-[(N,N-Dipropylglycyl)amino]-N-(4-méthoxyphényl)-5,6-dihydro-4H-cyclopenta[b]thiophène-3-carboxamide [French] [ACD/IUPAC Name]
4H-Cyclopenta[b]thiophene-3-carboxamide, 2-[[2-(dipropylamino)acetyl]amino]-5,6-dihydro-N-(4-methoxyphenyl)- [ACD/Index Name]
2-(2-Dipropylamino-acetylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid (4-methoxy-phenyl)-amide
2-[[2-(dipropylamino)acetyl]amino]-N-(4-methoxyphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
2-[2-(dipropylamino)acetamido]-N-(4-methoxyphenyl)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxamide
2-{[(dipropylamino)acetyl]amino}-N-(4-methoxyphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
524688-38-8 [RN]
AB01303270-01
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-848/42024424 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 571.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.6±3.0 kJ/mol
    Flash Point: 299.2±30.1 °C
    Index of Refraction: 1.625
    Molar Refractivity: 123.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 5.11
    ACD/LogD (pH 5.5): 2.92
    ACD/BCF (pH 5.5): 44.72
    ACD/KOC (pH 5.5): 209.38
    ACD/LogD (pH 7.4): 4.22
    ACD/BCF (pH 7.4): 879.72
    ACD/KOC (pH 7.4): 4119.21
    Polar Surface Area: 99 Å2
    Polarizability: 49.1±0.5 10-24cm3
    Surface Tension: 52.1±3.0 dyne/cm
    Molar Volume: 350.3±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) =  5.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  648.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.7E-015  (Modified Grain method)
    Subcooled liquid VP: 3.96E-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):  0.09721
       log Kow used: 5.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18295 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 :   1.56E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.314E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.05  (KowWin est)
  Log Kaw used:  -13.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.245
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9993
   Biowin2 (Non-Linear Model)     :   0.9698
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6788  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2909  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0127
   Biowin6 (MITI Non-Linear Model):   0.0071
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0506
 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):  5.28E-010 Pa (3.96E-012 mm Hg)
  Log Koa (Koawin est  ): 18.245
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.68E+003 
       Octanol/air (Koa) model:  4.32E+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 = 278.4446 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.658 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    :  3.595E+004
      Log Koc:  4.556 

 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 = 3.190 (BCF = 1548)
       log Kow used: 5.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.779E+011  hours   (3.241E+010 days)
    Half-Life from Model Lake : 8.486E+012  hours   (3.536E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              79.23  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.54  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       0.000884        0.922        1000       
   Water     2.99            4.32e+003    1000       
   Soil      80.8            8.64e+003    1000       
   Sediment  16.2            3.89e+004    0          
     Persistence Time: 8.9e+003 hr

    Click to predict properties on the Chemicalize site


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