ChemSpider 2D Image | N-[1-(2,5-Dimethylphenyl)ethyl]-1-benzothiophene-3-carboxamide | C19H19NOS

N-[1-(2,5-Dimethylphenyl)ethyl]-1-benzothiophene-3-carboxamide

  • Molecular FormulaC19H19NOS
  • Average mass309.425 Da
  • Monoisotopic mass309.118744 Da
  • ChemSpider ID2205136

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

Benzo[b]thiophene-3-carboxamide, N-[1-(2,5-dimethylphenyl)ethyl]- [ACD/Index Name]
N-[1-(2,5-Dimethylphenyl)ethyl]-1-benzothiophen-3-carboxamid [German] [ACD/IUPAC Name]
N-[1-(2,5-Dimethylphenyl)ethyl]-1-benzothiophene-3-carboxamide [ACD/IUPAC Name]
N-[1-(2,5-Diméthylphényl)éthyl]-1-benzothiophène-3-carboxamide [French] [ACD/IUPAC Name]
524934-00-7 [RN]
AC1MG7SP
AGN-PC-0JWVFY
AKOS003285187
AKOS022166573
benzo[b]thiophen-3-yl-N-[(2,5-dimethylphenyl)ethyl]carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41022026 [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: 533.8±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.0±3.0 kJ/mol
    Flash Point: 276.6±26.8 °C
    Index of Refraction: 1.638
    Molar Refractivity: 94.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 6.38
    ACD/LogD (pH 5.5): 5.27
    ACD/BCF (pH 5.5): 5984.55
    ACD/KOC (pH 5.5): 17586.97
    ACD/LogD (pH 7.4): 5.27
    ACD/BCF (pH 7.4): 5984.55
    ACD/KOC (pH 7.4): 17586.97
    Polar Surface Area: 57 Å2
    Polarizability: 37.6±0.5 10-24cm3
    Surface Tension: 47.6±3.0 dyne/cm
    Molar Volume: 263.9±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) =  5.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.1E-010  (Modified Grain method)
    Subcooled liquid VP: 3.78E-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):  0.2541
       log Kow used: 5.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.24412 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.37E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.569E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.42  (KowWin est)
  Log Kaw used:  -8.861  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.281
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9197
   Biowin2 (Non-Linear Model)     :   0.9213
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3115  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4697  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0575
   Biowin6 (MITI Non-Linear Model):   0.0250
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2853
 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):  5.04E-006 Pa (3.78E-008 mm Hg)
  Log Koa (Koawin est  ): 14.281
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.595 
       Octanol/air (Koa) model:  46.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.956 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.0450 E-12 cm3/molecule-sec
      Half-Life =     0.191 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.290 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.192E+004
      Log Koc:  4.913 

 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 = 3.474 (BCF = 2975)
       log Kow used: 5.42 (estimated)

 Volatilization from Water:
    Henry LC:  3.37E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.056E+007  hours   (1.273E+006 days)
    Half-Life from Model Lake : 3.334E+008  hours   (1.389E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              87.19  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.45  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       0.00545         4.58         1000       
   Water     5.98            900          1000       
   Soil      61.3            1.8e+003     1000       
   Sediment  32.7            8.1e+003     0          
     Persistence Time: 2.6e+003 hr

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