ChemSpider 2D Image | 2-Amino-N-(2-methoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide | C17H20N2O2S

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

  • Molecular FormulaC17H20N2O2S
  • Average mass316.418 Da
  • Monoisotopic mass316.124542 Da
  • ChemSpider ID2136663

More details:

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

2-Amino-N-(2-methoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-carboxamid [German] [ACD/IUPAC Name]
2-Amino-N-(2-methoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide [ACD/IUPAC Name]
2-Amino-N-(2-méthoxyphényl)-6-méthyl-4,5,6,7-tétrahydro-1-benzothiophène-3-carboxamide [French] [ACD/IUPAC Name]
312948-98-4 [RN]
Benzo[b]thiophene-3-carboxamide, 2-amino-4,5,6,7-tetrahydro-N-(2-methoxyphenyl)-6-methyl- [ACD/Index Name]
(2-amino-6-methyl(4,5,6,7-tetrahydrobenzo[b]thiophen-3-yl))-N-(2-methoxyphenyl )carboxamide
(2-amino-6-methyl(4,5,6,7-tetrahydrobenzo[b]thiophen-3-yl))-N-(2-methoxyphenyl)carboxamide
2-Amino-6-methyl-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid (2-methoxy-phenyl)-amide
2-Amino-N-(2-methoxyphenyl)-6-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
VS-03923

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

BAS 00832190 [DBID]
MFCD01177000 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 467.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 72.9±3.0 kJ/mol
    Flash Point: 236.4±28.7 °C
    Index of Refraction: 1.651
    Molar Refractivity: 91.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.80
    ACD/LogD (pH 5.5): 3.88
    ACD/BCF (pH 5.5): 527.19
    ACD/KOC (pH 5.5): 3090.11
    ACD/LogD (pH 7.4): 3.88
    ACD/BCF (pH 7.4): 527.23
    ACD/KOC (pH 7.4): 3090.38
    Polar Surface Area: 93 Å2
    Polarizability: 36.3±0.5 10-24cm3
    Surface Tension: 53.4±3.0 dyne/cm
    Molar Volume: 250.9±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) =  2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.03E-010  (Modified Grain method)
    Subcooled liquid VP: 3.73E-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):  30.98
       log Kow used: 2.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  832.7 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 :   2.46E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.416E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.93  (KowWin est)
  Log Kaw used:  -9.998  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.928
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0928
   Biowin2 (Non-Linear Model)     :   0.9897
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4120  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7170  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2313
   Biowin6 (MITI Non-Linear Model):   0.0270
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2379
 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):  4.97E-006 Pa (3.73E-008 mm Hg)
  Log Koa (Koawin est  ): 12.928
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.603 
       Octanol/air (Koa) model:  2.08 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.956 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 180.3771 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.712 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): 0.968 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5310
      Log Koc:  3.725 

 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 = 1.556 (BCF = 35.94)
       log Kow used: 2.93 (estimated)

 Volatilization from Water:
    Henry LC:  2.46E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.234E+008  hours   (1.764E+007 days)
    Half-Life from Model Lake : 4.618E+009  hours   (1.924E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               5.14  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.02  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       0.000636        1.02         1000       
   Water     13.2            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  0.258           8.1e+003     0          
     Persistence Time: 1.75e+003 hr

    Click to predict properties on the Chemicalize site


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