ChemSpider 2D Image | N-(1-Naphthyl)-2-[(trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide | C21H17F3N2O2S

N-(1-Naphthyl)-2-[(trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

  • Molecular FormulaC21H17F3N2O2S
  • Average mass418.432 Da
  • Monoisotopic mass418.096283 Da
  • ChemSpider ID3499535

More details:

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

Benzo[b]thiophene-3-carboxamide, 4,5,6,7-tetrahydro-N-1-naphthalenyl-2-[(2,2,2-trifluoroacetyl)amino]- [ACD/Index Name]
N-(1-Naphthyl)-2-[(trifluoracetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-3-carboxamid [German] [ACD/IUPAC Name]
N-(1-Naphthyl)-2-[(trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide [ACD/IUPAC Name]
N-(1-Naphtyl)-2-[(2,2,2-trifluoroacétyl)amino]-4,5,6,7-tétrahydro-1-benzothiophène-3-carboxamide [French] [ACD/IUPAC Name]
2-(2,2,2-Trifluoro-acetylamino)-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid naphthalen-1-ylamide
321529-84-4 [RN]
N-(naphthalen-1-yl)-2-(2,2,2-trifluoroacetamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
N-(naphthalen-1-yl)-2-(2,2,2-trifluoroacetamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
N-(naphthalen-1-yl)-2-[(trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

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

ZINC04150890 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 538.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.6±3.0 kJ/mol
Flash Point: 279.6±30.1 °C
Index of Refraction: 1.677
Molar Refractivity: 108.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.66
ACD/LogD (pH 5.5): 5.27
ACD/BCF (pH 5.5): 5990.49
ACD/KOC (pH 5.5): 17598.49
ACD/LogD (pH 7.4): 5.27
ACD/BCF (pH 7.4): 5899.51
ACD/KOC (pH 7.4): 17331.20
Polar Surface Area: 86 Å2
Polarizability: 43.0±0.5 10-24cm3
Surface Tension: 55.7±3.0 dyne/cm
Molar Volume: 288.2±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) =  6.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  619.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.95E-014  (Modified Grain method)
    Subcooled liquid VP: 2.32E-011 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):  0.01398
       log Kow used: 6.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0021553 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.77E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.949E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.12  (KowWin est)
  Log Kaw used:  -10.445  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.565
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5576
   Biowin2 (Non-Linear Model)     :   0.1125
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5034  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2434  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2417
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4513
 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):  3.09E-009 Pa (2.32E-011 mm Hg)
  Log Koa (Koawin est  ): 16.565
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  970 
       Octanol/air (Koa) model:  9.02E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 310.1477 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.830 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.568E+005
      Log Koc:  5.195 

 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 = 4.012 (BCF = 1.028e+004)
       log Kow used: 6.12 (estimated)

 Volatilization from Water:
    Henry LC:  8.77E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.366E+009  hours   (5.69E+007 days)
    Half-Life from Model Lake :  1.49E+010  hours   (6.207E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.60  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.83  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       0.00385         0.828        1000       
   Water     1.39            4.32e+003    1000       
   Soil      46.9            8.64e+003    1000       
   Sediment  51.7            3.89e+004    0          
     Persistence Time: 9.44e+003 hr

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