ChemSpider 2D Image | 2-{[N-(2-Furylmethyl)glycyl]amino}-N-(2-methylphenyl)-6-(2-methyl-2-propanyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide | C27H33N3O3S

2-{[N-(2-Furylmethyl)glycyl]amino}-N-(2-methylphenyl)-6-(2-methyl-2-propanyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

  • Molecular FormulaC27H33N3O3S
  • Average mass479.634 Da
  • Monoisotopic mass479.224274 Da
  • ChemSpider ID17625663

More details:

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

2-{[N-(2-Furylmethyl)glycyl]amino}-N-(2-methylphenyl)-6-(2-methyl-2-propanyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-carboxamid [German] [ACD/IUPAC Name]
2-{[N-(2-Furylmethyl)glycyl]amino}-N-(2-methylphenyl)-6-(2-methyl-2-propanyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide [ACD/IUPAC Name]
2-{[N-(2-Furylméthyl)glycyl]amino}-N-(2-méthylphényl)-6-(2-méthyl-2-propanyl)-4,5,6,7-tétrahydro-1-benzothiophène-3-carboxamide [French] [ACD/IUPAC Name]
Benzo[b]thiophene-3-carboxamide, 6-(1,1-dimethylethyl)-2-[[2-[(2-furanylmethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-N-(2-methylphenyl)- [ACD/Index Name]
6-tert-butyl-2-({[(2-furylmethyl)amino]acetyl}amino)-N-(2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
6-tert-butyl-2-[[2-(furan-2-ylmethylamino)acetyl]amino]-N-(2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
760964-49-6 [RN]
AGN-PC-014T4D
AP-064/41129187
HIDAQYGTXYPQHF-UHFFFAOYSA-N
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 613.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.1±3.0 kJ/mol
    Flash Point: 325.0±31.5 °C
    Index of Refraction: 1.629
    Molar Refractivity: 138.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 6.55
    ACD/LogD (pH 5.5): 5.36
    ACD/BCF (pH 5.5): 5959.63
    ACD/KOC (pH 5.5): 14578.28
    ACD/LogD (pH 7.4): 5.64
    ACD/BCF (pH 7.4): 11281.88
    ACD/KOC (pH 7.4): 27597.41
    Polar Surface Area: 112 Å2
    Polarizability: 54.8±0.5 10-24cm3
    Surface Tension: 56.2±3.0 dyne/cm
    Molar Volume: 389.0±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) =  5.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  691.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  302.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.2E-016  (Modified Grain method)
    Subcooled liquid VP: 2.75E-013 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):  0.03695
       log Kow used: 5.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.02 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.758E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.17  (KowWin est)
  Log Kaw used:  -11.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.257
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9641
   Biowin2 (Non-Linear Model)     :   0.8241
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7683  (months      )
   Biowin4 (Primary Survey Model) :   3.3879  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1951
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0370
 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):  3.67E-011 Pa (2.75E-013 mm Hg)
  Log Koa (Koawin est  ): 16.257
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.18E+004 
       Octanol/air (Koa) model:  4.44E+003 
   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 = 359.4234 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.426 Min
   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
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.987E+006
      Log Koc:  6.298 

 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 = 3.283 (BCF = 1919)
       log Kow used: 5.17 (estimated)

 Volatilization from Water:
    Henry LC:  2E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.411E+009  hours   (2.671E+008 days)
    Half-Life from Model Lake : 6.994E+010  hours   (2.914E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              82.41  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.70  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       0.0115          0.597        1000       
   Water     7.67            1.44e+003    1000       
   Soil      58.6            2.88e+003    1000       
   Sediment  33.7            1.3e+004     0          
     Persistence Time: 2.42e+003 hr

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