ChemSpider 2D Image | N-(3-Benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide | C22H19NO2S

N-(3-Benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide

  • Molecular FormulaC22H19NO2S
  • Average mass361.457 Da
  • Monoisotopic mass361.113647 Da
  • ChemSpider ID1724091

More details:

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

Benzamide, N-(3-benzoyl-4,5,6,7-tetrahydrobenzo[b]thien-2-yl)- [ACD/Index Name]
N-(3-Benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamid [German] [ACD/IUPAC Name]
N-(3-Benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide [ACD/IUPAC Name]
N-(3-Benzoyl-4,5,6,7-tétrahydro-1-benzothiophén-2-yl)benzamide [French] [ACD/IUPAC Name]
N-(3-Benzoyl-4,5,6,7-tetrahydro-benzo[b]thiophen-2-yl)-benzamide
67718-59-6 [RN]
MFCD00550069 [MDL number]
N-[3-(phenylcarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
phenyl-N-[3-(phenylcarbonyl)(4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)]carboxamide
VS-01290

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

BAS 01842869 [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: 516.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.8±3.0 kJ/mol
    Flash Point: 266.1±30.1 °C
    Index of Refraction: 1.671
    Molar Refractivity: 105.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.74
    ACD/LogD (pH 5.5): 5.23
    ACD/BCF (pH 5.5): 5589.08
    ACD/KOC (pH 5.5): 16747.06
    ACD/LogD (pH 7.4): 5.23
    ACD/BCF (pH 7.4): 5589.06
    ACD/KOC (pH 7.4): 16746.98
    Polar Surface Area: 74 Å2
    Polarizability: 41.9±0.5 10-24cm3
    Surface Tension: 56.7±3.0 dyne/cm
    Molar Volume: 282.7±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) =  5.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.21E-012  (Modified Grain method)
    Subcooled liquid VP: 1.06E-009 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):  0.08077
       log Kow used: 5.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14355 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.26E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.068E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.64  (KowWin est)
  Log Kaw used:  -11.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.674
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1580
   Biowin2 (Non-Linear Model)     :   0.9924
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2180  (months      )
   Biowin4 (Primary Survey Model) :   3.3822  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1086
   Biowin6 (MITI Non-Linear Model):   0.0085
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1252
 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):  1.41E-007 Pa (1.06E-009 mm Hg)
  Log Koa (Koawin est  ): 16.674
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  21.2 
       Octanol/air (Koa) model:  1.16E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 176.1548 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.729 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.483E+004
      Log Koc:  4.171 

 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 = 2.802 (BCF = 633.5)
       log Kow used: 5.64 (estimated)

 Volatilization from Water:
    Henry LC:  2.26E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.925E+009  hours   (2.052E+008 days)
    Half-Life from Model Lake : 5.373E+010  hours   (2.239E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              89.81  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    89.05  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       0.000865        1.46         1000       
   Water     3.55            1.44e+003    1000       
   Soil      57.1            2.88e+003    1000       
   Sediment  39.4            1.3e+004     0          
     Persistence Time: 4.48e+003 hr

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