ChemSpider 2D Image | N-(2-Ethylphenyl)-2-[(N-isobutylglycyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide | C24H33N3O2S

N-(2-Ethylphenyl)-2-[(N-isobutylglycyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide

  • Molecular FormulaC24H33N3O2S
  • Average mass427.603 Da
  • Monoisotopic mass427.229340 Da
  • ChemSpider ID3067102

More details:

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

4H-Cyclohepta[b]thiophene-3-carboxamide, N-(2-ethylphenyl)-5,6,7,8-tetrahydro-2-[[2-[(2-methylpropyl)amino]acetyl]amino]- [ACD/Index Name]
N-(2-Ethylphenyl)-2-[(N-isobutylglycyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-3-carboxamid [German] [ACD/IUPAC Name]
N-(2-Ethylphenyl)-2-[(N-isobutylglycyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide [ACD/IUPAC Name]
N-(2-Éthylphényl)-2-[(N-isobutylglycyl)amino]-5,6,7,8-tétrahydro-4H-cyclohepta[b]thiophène-3-carboxamide [French] [ACD/IUPAC Name]
2-(2-Isobutylamino-acetylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid (2-ethyl-phenyl)-amide
688028-27-5 [RN]
N-(2-ethylphenyl)-2-[[2-(2-methylpropylamino)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
N-(2-ethylphenyl)-2-{[N-(2-methylpropyl)glycyl]amino}-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
N-(2-ethylphenyl)-2-{2-[(2-methylpropyl)amino]acetamido}-4H,5H,6H,7H,8H-cyclohepta[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: 576.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.4±3.0 kJ/mol
    Flash Point: 302.6±30.1 °C
    Index of Refraction: 1.613
    Molar Refractivity: 126.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 6.06
    ACD/LogD (pH 5.5): 3.19
    ACD/BCF (pH 5.5): 58.42
    ACD/KOC (pH 5.5): 200.52
    ACD/LogD (pH 7.4): 4.71
    ACD/BCF (pH 7.4): 1958.68
    ACD/KOC (pH 7.4): 6722.54
    Polar Surface Area: 98 Å2
    Polarizability: 50.2±0.5 10-24cm3
    Surface Tension: 48.9±3.0 dyne/cm
    Molar Volume: 363.5±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) =  5.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  653.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.9E-015  (Modified Grain method)
    Subcooled liquid VP: 2.9E-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):  0.03071
       log Kow used: 5.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1311 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 :   2.34E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.145E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.65  (KowWin est)
  Log Kaw used:  -12.019  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.669
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2821
   Biowin2 (Non-Linear Model)     :   0.9943
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9457  (months      )
   Biowin4 (Primary Survey Model) :   3.4794  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2991
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5821
 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-010 Pa (2.9E-012 mm Hg)
  Log Koa (Koawin est  ): 17.669
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.76E+003 
       Octanol/air (Koa) model:  1.15E+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 = 273.1609 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.193 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    :  1.957E+005
      Log Koc:  5.292 

 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 = 3.652 (BCF = 4488)
       log Kow used: 5.65 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.174E+010  hours   (2.156E+009 days)
    Half-Life from Model Lake : 5.644E+011  hours   (2.352E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              89.90  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.15  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       0.0102          0.94         1000       
   Water     4.26            1.44e+003    1000       
   Soil      47.5            2.88e+003    1000       
   Sediment  48.2            1.3e+004     0          
     Persistence Time: 3.46e+003 hr

    Click to predict properties on the Chemicalize site


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