ChemSpider 2D Image | 6-(2-Methyl-2-butanyl)-2-{[(2-phenylcyclopropyl)carbonyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide | C24H30N2O2S

6-(2-Methyl-2-butanyl)-2-{[(2-phenylcyclopropyl)carbonyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

  • Molecular FormulaC24H30N2O2S
  • Average mass410.572 Da
  • Monoisotopic mass410.202789 Da
  • ChemSpider ID3419023

More details:

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

6-(2-Methyl-2-butanyl)-2-{[(2-phenylcyclopropyl)carbonyl]amino}-4,5,6,7-tetrahydro-1-benzothiophen-3-carboxamid [German] [ACD/IUPAC Name]
6-(2-Methyl-2-butanyl)-2-{[(2-phenylcyclopropyl)carbonyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide [ACD/IUPAC Name]
6-(2-Méthyl-2-butanyl)-2-{[(2-phénylcyclopropyl)carbonyl]amino}-4,5,6,7-tétrahydro-1-benzothiophène-3-carboxamide [French] [ACD/IUPAC Name]
Benzo[b]thiophene-3-carboxamide, 6-(1,1-dimethylpropyl)-4,5,6,7-tetrahydro-2-[[(2-phenylcyclopropyl)carbonyl]amino]- [ACD/Index Name]
(6R)-6-(2-methylbutan-2-yl)-2-[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
489408-80-2 [RN]
6-(1,1-dimethylpropyl)-2-[(2-phenylcyclopropyl)carbonylamino]-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
6-(2-methylbutan-2-yl)-2-[(2-phenylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
6-(2-methylbutan-2-yl)-2-{[(2-phenylcyclopropyl)carbonyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
6-tert-pentyl-2-{[(2-phenylcyclopropyl)carbonyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/12573028 [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: 575.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.2±3.0 kJ/mol
Flash Point: 302.1±30.1 °C
Index of Refraction: 1.631
Molar Refractivity: 119.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.23
ACD/LogD (pH 5.5): 5.49
ACD/BCF (pH 5.5): 8686.13
ACD/KOC (pH 5.5): 22961.56
ACD/LogD (pH 7.4): 5.49
ACD/BCF (pH 7.4): 8686.13
ACD/KOC (pH 7.4): 22961.59
Polar Surface Area: 100 Å2
Polarizability: 47.2±0.5 10-24cm3
Surface Tension: 57.1±3.0 dyne/cm
Molar Volume: 333.8±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) =  5.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  620.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.65E-014  (Modified Grain method)
    Subcooled liquid VP: 2.21E-011 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):  0.06746
       log Kow used: 5.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.8299 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.54E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.724E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.38  (KowWin est)
  Log Kaw used:  -8.511  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.891
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9712
   Biowin2 (Non-Linear Model)     :   0.9614
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9185  (months      )
   Biowin4 (Primary Survey Model) :   3.4492  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0027
   Biowin6 (MITI Non-Linear Model):   0.0059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5881
 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):  2.95E-009 Pa (2.21E-011 mm Hg)
  Log Koa (Koawin est  ): 13.891
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02E+003 
       Octanol/air (Koa) model:  19.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.2521 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.942 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    :  1.108E+006
      Log Koc:  6.045 

 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 = 3.440 (BCF = 2753)
       log Kow used: 5.38 (estimated)

 Volatilization from Water:
    Henry LC:  7.54E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.573E+007  hours   (6.556E+005 days)
    Half-Life from Model Lake : 1.716E+008  hours   (7.152E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              86.57  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.83  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       0.0201          1.24         1000       
   Water     6.13            1.44e+003    1000       
   Soil      52.3            2.88e+003    1000       
   Sediment  41.5            1.3e+004     0          
     Persistence Time: 2.77e+003 hr

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