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Search term: MF = 'C_{17}H_{17}NO_{2}S'
ChemSpider 2D Image | N-(4-Acetylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide | C17H17NO2S

N-(4-Acetylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

  • Molecular FormulaC17H17NO2S
  • Average mass299.387 Da
  • Monoisotopic mass299.097992 Da
  • ChemSpider ID4427637

More details:

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

627044-94-4 [RN]
7062-14-8 [RN]
Benzo[b]thiophene-3-carboxamide, N-(4-acetylphenyl)-4,5,6,7-tetrahydro- [ACD/Index Name]
N-(4-Acetylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-carboxamid [German] [ACD/IUPAC Name]
N-(4-Acetylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide [ACD/IUPAC Name]
N-(4-Acétylphényl)-4,5,6,7-tétrahydro-1-benzothiophène-3-carboxamide [French] [ACD/IUPAC Name]
4,5,6,7-Tetrahydro-benzo[b]thiophene-3-carboxylic acid (4-acetyl-phenyl)-amide
ETHER,BIS[[(1-ISOPROPYLCYCLOPENTYL)OXY]METHYL] (7CI,8CI)
N-(4-acetylphenyl)-4,5,6,7-tetrahydrobenzo[b]thiophen-3-ylcarboxamide
N-(4-acetylphenyl)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD03419976 [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: 434.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.0±3.0 kJ/mol
    Flash Point: 216.3±28.7 °C
    Index of Refraction: 1.649
    Molar Refractivity: 86.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.86
    ACD/LogD (pH 5.5): 3.67
    ACD/BCF (pH 5.5): 362.75
    ACD/KOC (pH 5.5): 2364.69
    ACD/LogD (pH 7.4): 3.67
    ACD/BCF (pH 7.4): 362.75
    ACD/KOC (pH 7.4): 2364.69
    Polar Surface Area: 74 Å2
    Polarizability: 34.1±0.5 10-24cm3
    Surface Tension: 54.5±3.0 dyne/cm
    Molar Volume: 236.1±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) =  4.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.33E-010  (Modified Grain method)
    Subcooled liquid VP: 7.41E-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):  3.433
       log Kow used: 4.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.0928 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.071E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (KowWin est)
  Log Kaw used:  -10.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.502
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9313
   Biowin2 (Non-Linear Model)     :   0.8957
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3112  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4619  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0354
   Biowin6 (MITI Non-Linear Model):   0.0278
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1640
 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):  9.88E-006 Pa (7.41E-008 mm Hg)
  Log Koa (Koawin est  ): 14.502
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.304 
       Octanol/air (Koa) model:  78 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.916 
       Mackay model           :  0.96 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.5068 E-12 cm3/molecule-sec
      Half-Life =     0.475 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.703 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.938 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  623
      Log Koc:  2.795 

 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 = 1.667 (BCF = 46.47)
       log Kow used: 4.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.886E+008  hours   (3.703E+007 days)
    Half-Life from Model Lake : 9.694E+009  hours   (4.039E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              38.38  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    37.99  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       0.000139        11.4         1000       
   Water     10.7            900          1000       
   Soil      85.6            1.8e+003     1000       
   Sediment  3.75            8.1e+003     0          
     Persistence Time: 1.91e+003 hr

    Click to predict properties on the Chemicalize site


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