ChemSpider 2D Image | 2-Amino-4,5,6,7-tetrahydro-N-(3-methylphenyl)benzo[b]thiophene-3-carboxamide | C16H18N2OS

2-Amino-4,5,6,7-tetrahydro-N-(3-methylphenyl)benzo[b]thiophene-3-carboxamide

  • Molecular FormulaC16H18N2OS
  • Average mass286.392 Da
  • Monoisotopic mass286.113983 Da
  • ChemSpider ID1135984

More details:

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

2-Amino-4,5,6,7-tetrahydro-N-(3-methylphenyl)benzo[b]thiophene-3-carboxamide
2-Amino-N-(3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-carboxamid [German] [ACD/IUPAC Name]
2-Amino-N-(3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide [ACD/IUPAC Name]
2-Amino-N-(3-méthylphényl)-4,5,6,7-tétrahydro-1-benzothiophène-3-carboxamide [French] [ACD/IUPAC Name]
83822-34-8 [RN]
Benzo[b]thiophene-3-carboxamide, 2-amino-4,5,6,7-tetrahydro-N-(3-methylphenyl)- [ACD/Index Name]
(2-amino(4,5,6,7-tetrahydrobenzo[b]thiophen-3-yl))-N-(3-methylphenyl)carboxamide
2-Amino-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid m-tolylamide
2-Amino-N-(m-tolyl)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
VS-04121

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

MFCD01176769 [DBID]
ZINC01196454 [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: 443.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.1±3.0 kJ/mol
    Flash Point: 222.0±28.7 °C
    Index of Refraction: 1.688
    Molar Refractivity: 85.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.87
    ACD/LogD (pH 5.5): 3.84
    ACD/BCF (pH 5.5): 483.53
    ACD/KOC (pH 5.5): 2904.77
    ACD/LogD (pH 7.4): 3.84
    ACD/BCF (pH 7.4): 483.54
    ACD/KOC (pH 7.4): 2904.80
    Polar Surface Area: 83 Å2
    Polarizability: 33.7±0.5 10-24cm3
    Surface Tension: 59.5±3.0 dyne/cm
    Molar Volume: 223.2±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) =  4.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.19E-010  (Modified Grain method)
    Subcooled liquid VP: 4.58E-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):  2.499
       log Kow used: 4.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4567 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.45E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.826E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.41  (KowWin est)
  Log Kaw used:  -10.999  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.409
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7516
   Biowin2 (Non-Linear Model)     :   0.8111
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1526  (months      )
   Biowin4 (Primary Survey Model) :   3.3260  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1685
   Biowin6 (MITI Non-Linear Model):   0.0062
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2467
 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):  6.11E-006 Pa (4.58E-008 mm Hg)
  Log Koa (Koawin est  ): 15.409
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.491 
       Octanol/air (Koa) model:  630 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.947 
       Mackay model           :  0.975 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.2597 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.625 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.961 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5975
      Log Koc:  3.776 

 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 = 2.699 (BCF = 500.5)
       log Kow used: 4.41 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.044E+009  hours   (1.685E+008 days)
    Half-Life from Model Lake : 4.412E+010  hours   (1.838E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              51.22  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    50.73  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       3.02e-005       1.25         1000       
   Water     7.87            1.44e+003    1000       
   Soil      85.8            2.88e+003    1000       
   Sediment  6.29            1.3e+004     0          
     Persistence Time: 3.05e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement