ChemSpider 2D Image | 2-[(3-Cyclopentylpropanoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide | C20H30N2O2S

2-[(3-Cyclopentylpropanoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

  • Molecular FormulaC20H30N2O2S
  • Average mass362.529 Da
  • Monoisotopic mass362.202789 Da
  • ChemSpider ID2887519

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

2-[(3-Cyclopentylpropanoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-3-carboxamid [German] [ACD/IUPAC Name]
2-[(3-Cyclopentylpropanoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide [ACD/IUPAC Name]
2-[(3-Cyclopentylpropanoyl)amino]-6-propyl-4,5,6,7-tétrahydro-1-benzothiophène-3-carboxamide [French] [ACD/IUPAC Name]
Benzo[b]thiophene-3-carboxamide, 2-[(3-cyclopentyl-1-oxopropyl)amino]-4,5,6,7-tetrahydro-6-propyl- [ACD/Index Name]
(6S)-2-(3-cyclopentylpropanoylamino)-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
2-(3-cyclopentylpropanoylamino)-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
2-(3-Cyclopentyl-propionylamino)-6-propyl-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid amide
353768-71-5 [RN]
AC1MTQGS
AGN-PC-0JZBD4
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/12686128 [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: 528.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.4±3.0 kJ/mol
    Flash Point: 273.7±30.1 °C
    Index of Refraction: 1.581
    Molar Refractivity: 104.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 6.22
    ACD/LogD (pH 5.5): 5.42
    ACD/BCF (pH 5.5): 7797.78
    ACD/KOC (pH 5.5): 21255.10
    ACD/LogD (pH 7.4): 5.42
    ACD/BCF (pH 7.4): 7797.79
    ACD/KOC (pH 7.4): 21255.12
    Polar Surface Area: 100 Å2
    Polarizability: 41.3±0.5 10-24cm3
    Surface Tension: 49.8±3.0 dyne/cm
    Molar Volume: 312.9±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) =  4.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  576.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-012  (Modified Grain method)
    Subcooled liquid VP: 3.08E-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):  0.3861
       log Kow used: 4.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  139.47 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.433E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.84  (KowWin est)
  Log Kaw used:  -7.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.011
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9953
   Biowin2 (Non-Linear Model)     :   0.9624
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2896  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7355  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2479
   Biowin6 (MITI Non-Linear Model):   0.0459
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0365
 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):  4.11E-008 Pa (3.08E-010 mm Hg)
  Log Koa (Koawin est  ): 12.011
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  73.1 
       Octanol/air (Koa) model:  0.252 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.953 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 143.6548 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.893 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.568750 E-17 cm3/molecule-sec
      Half-Life =     0.151 Days (at 7E11 mol/cm3)
      Half-Life =      3.634 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    :  1.326E+005
      Log Koc:  5.123 

 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 = 3.023 (BCF = 1055)
       log Kow used: 4.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.756E+005  hours   (2.815E+004 days)
    Half-Life from Model Lake : 7.371E+006  hours   (3.071E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              72.00  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.36  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       0.0398          1.2          1000       
   Water     12.8            900          1000       
   Soil      66.6            1.8e+003     1000       
   Sediment  20.6            8.1e+003     0          
     Persistence Time: 1.35e+003 hr

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