ChemSpider 2D Image | 2-Amino-N-(2-furylmethyl)-6-(2-methyl-2-butanyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide | C19H26N2O2S

2-Amino-N-(2-furylmethyl)-6-(2-methyl-2-butanyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

  • Molecular FormulaC19H26N2O2S
  • Average mass346.487 Da
  • Monoisotopic mass346.171509 Da
  • ChemSpider ID3665725

More details:

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

2-Amino-N-(2-furylmethyl)-6-(2-methyl-2-butanyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-carboxamid [German] [ACD/IUPAC Name]
2-Amino-N-(2-furylmethyl)-6-(2-methyl-2-butanyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide [ACD/IUPAC Name]
2-Amino-N-(2-furylméthyl)-6-(2-méthyl-2-butanyl)-4,5,6,7-tétrahydro-1-benzothiophène-3-carboxamide [French] [ACD/IUPAC Name]
2-amino-N-(furan-2-ylmethyl)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
2-amino-N-[(furan-2-yl)methyl]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
590358-26-2 [RN]
Benzo[b]thiophene-3-carboxamide, 2-amino-6-(1,1-dimethylpropyl)-N-(2-furanylmethyl)-4,5,6,7-tetrahydro- [ACD/Index Name]
[2-amino-6-(1,1-dimethylpropyl)(4,5,6,7-tetrahydrobenzo[b]thiophen-3-yl)]-N-(2-furylmethyl)carboxamide
2-AMINO-5-TERT-BUTYL-THIOPHENE-3-CARBOXYLIC ACID
2-Amino-6-(1,1-dimethyl-propyl)-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid (furan-2-ylmethyl)-amide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD03946151 [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: 495.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.3±3.0 kJ/mol
    Flash Point: 253.3±28.7 °C
    Index of Refraction: 1.586
    Molar Refractivity: 98.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.24
    ACD/LogD (pH 5.5): 4.93
    ACD/BCF (pH 5.5): 3297.59
    ACD/KOC (pH 5.5): 11479.37
    ACD/LogD (pH 7.4): 4.93
    ACD/BCF (pH 7.4): 3297.61
    ACD/KOC (pH 7.4): 11479.47
    Polar Surface Area: 97 Å2
    Polarizability: 39.2±0.5 10-24cm3
    Surface Tension: 49.3±3.0 dyne/cm
    Molar Volume: 294.6±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) =  4.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.35E-010  (Modified Grain method)
    Subcooled liquid VP: 3.2E-008 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):  0.8517
       log Kow used: 4.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  781.06 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 :   4.14E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.793E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.55  (KowWin est)
  Log Kaw used:  -8.771  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.321
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7626
   Biowin2 (Non-Linear Model)     :   0.5415
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1916  (months      )
   Biowin4 (Primary Survey Model) :   3.4431  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0001
   Biowin6 (MITI Non-Linear Model):   0.0056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7157
 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):  4.27E-006 Pa (3.2E-008 mm Hg)
  Log Koa (Koawin est  ): 13.321
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.703 
       Octanol/air (Koa) model:  5.14 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.962 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 254.7722 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.504 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
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.875E+005
      Log Koc:  5.459 

 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 = 2.801 (BCF = 632.5)
       log Kow used: 4.55 (estimated)

 Volatilization from Water:
    Henry LC:  4.14E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.632E+007  hours   (1.097E+006 days)
    Half-Life from Model Lake : 2.872E+008  hours   (1.197E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              58.63  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    58.09  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       0.00523         0.789        1000       
   Water     8.61            1.44e+003    1000       
   Soil      81.8            2.88e+003    1000       
   Sediment  9.55            1.3e+004     0          
     Persistence Time: 2.65e+003 hr

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