ChemSpider 2D Image | 2-[(2-Methylbenzoyl)amino]-N,N-dipropyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide | C22H28N2O2S

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

  • Molecular FormulaC22H28N2O2S
  • Average mass384.535 Da
  • Monoisotopic mass384.187134 Da
  • ChemSpider ID898436

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

2-[(2-Methylbenzoyl)amino]-N,N-dipropyl-5,6-dihydro-4H-cyclopenta[b]thiophen-3-carboxamid [German] [ACD/IUPAC Name]
2-[(2-Methylbenzoyl)amino]-N,N-dipropyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide [ACD/IUPAC Name]
2-[(2-Méthylbenzoyl)amino]-N,N-dipropyl-5,6-dihydro-4H-cyclopenta[b]thiophène-3-carboxamide [French] [ACD/IUPAC Name]
4H-Cyclopenta[b]thiophene-3-carboxamide, 5,6-dihydro-2-[(2-methylbenzoyl)amino]-N,N-dipropyl- [ACD/Index Name]
2-(2-Methyl-benzoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid dipropylamide
2-{[(2-methylphenyl)carbonyl]amino}-N,N-dipropyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
352226-52-9 [RN]
AC1LKP9S
AGN-PC-0JZSXG
MolPort-001-965-097
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-667/13587032 [DBID]
BAS 01533136 [DBID]
EU-0072332 [DBID]
ZINC00722345 [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: 517.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.0±3.0 kJ/mol
    Flash Point: 266.6±30.1 °C
    Index of Refraction: 1.614
    Molar Refractivity: 113.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 6.45
    ACD/LogD (pH 5.5): 5.61
    ACD/BCF (pH 5.5): 10850.35
    ACD/KOC (pH 5.5): 26925.27
    ACD/LogD (pH 7.4): 5.61
    ACD/BCF (pH 7.4): 10850.33
    ACD/KOC (pH 7.4): 26925.21
    Polar Surface Area: 78 Å2
    Polarizability: 44.8±0.5 10-24cm3
    Surface Tension: 50.2±3.0 dyne/cm
    Molar Volume: 324.5±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) =  5.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-012  (Modified Grain method)
    Subcooled liquid VP: 3.74E-010 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):  0.1277
       log Kow used: 5.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.033285 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.09E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.824E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.24  (KowWin est)
  Log Kaw used:  -9.682  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.922
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1488
   Biowin2 (Non-Linear Model)     :   0.9906
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0164  (months      )
   Biowin4 (Primary Survey Model) :   3.4982  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0025
   Biowin6 (MITI Non-Linear Model):   0.0138
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4719
 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):  4.99E-008 Pa (3.74E-010 mm Hg)
  Log Koa (Koawin est  ): 14.922
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  60.2 
       Octanol/air (Koa) model:  205 
   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 = 201.6797 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.636 Hrs
   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    :  1.391E+004
      Log Koc:  4.143 

 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 = 3.335 (BCF = 2164)
       log Kow used: 5.24 (estimated)

 Volatilization from Water:
    Henry LC:  5.09E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.256E+008  hours   (9.398E+006 days)
    Half-Life from Model Lake : 2.461E+009  hours   (1.025E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              83.98  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.26  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       0.017           1.27         1000       
   Water     6.63            1.44e+003    1000       
   Soil      59.6            2.88e+003    1000       
   Sediment  33.8            1.3e+004     0          
     Persistence Time: 2.77e+003 hr

    Click to predict properties on the Chemicalize site


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