ChemSpider 2D Image | N-[3-(1-Azepanylcarbonyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]-4-methylbenzamide | C24H30N2O2S

N-[3-(1-Azepanylcarbonyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]-4-methylbenzamide

  • Molecular FormulaC24H30N2O2S
  • Average mass410.572 Da
  • Monoisotopic mass410.202789 Da
  • ChemSpider ID1624057

More details:

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

Benzamide, N-[3-[(hexahydro-1H-azepin-1-yl)carbonyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thien-2-yl]-4-methyl- [ACD/Index Name]
N-[3-(1-Azepanylcarbonyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]-4-methylbenzamid [German] [ACD/IUPAC Name]
N-[3-(1-Azepanylcarbonyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]-4-methylbenzamide [ACD/IUPAC Name]
N-[3-(1-Azépanylcarbonyl)-5,6,7,8-tétrahydro-4H-cyclohepta[b]thiophén-2-yl]-4-méthylbenzamide [French] [ACD/IUPAC Name]
314043-07-7 [RN]
N-[3-(1-azepanylcarbonyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thien-2-yl]-4-methylbenzamide
N-[3-(azaperhydroepinylcarbonyl)(4,5,6,7,8-pentahydrocyclohepta[2,1-d]thiophen -2-yl)](4-methylphenyl)carboxamide
N-[3-(azaperhydroepinylcarbonyl)(4,5,6,7,8-pentahydrocyclohepta[2,1-d]thiophen-2-yl)](4-methylphenyl)carboxamide
N-[3-(azepan-1-ylcarbonyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]-4-methylbenzamide
N-[3-(azepane-1-carbonyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]-4-methylbenzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2124/0089165 [DBID]
ZINC02811386 [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: 561.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.4±3.0 kJ/mol
    Flash Point: 293.2±30.1 °C
    Index of Refraction: 1.621
    Molar Refractivity: 120.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 7.02
    ACD/LogD (pH 5.5): 5.75
    ACD/BCF (pH 5.5): 13806.26
    ACD/KOC (pH 5.5): 31992.96
    ACD/LogD (pH 7.4): 5.75
    ACD/BCF (pH 7.4): 13806.25
    ACD/KOC (pH 7.4): 31992.93
    Polar Surface Area: 78 Å2
    Polarizability: 47.6±0.5 10-24cm3
    Surface Tension: 53.2±3.0 dyne/cm
    Molar Volume: 341.5±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) =  6.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  606.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-013  (Modified Grain method)
    Subcooled liquid VP: 4.91E-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):  0.01593
       log Kow used: 6.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.049504 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.96E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.171E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.11  (KowWin est)
  Log Kaw used:  -9.791  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.901
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1364
   Biowin2 (Non-Linear Model)     :   0.9865
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9589  (months      )
   Biowin4 (Primary Survey Model) :   3.4606  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1156
   Biowin6 (MITI Non-Linear Model):   0.0075
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3769
 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):  6.55E-009 Pa (4.91E-011 mm Hg)
  Log Koa (Koawin est  ): 15.901
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  458 
       Octanol/air (Koa) model:  1.95E+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 = 208.8617 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.615 Hrs
   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    :  5.148E+004
      Log Koc:  4.712 

 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 = 4.005 (BCF = 1.011e+004)
       log Kow used: 6.11 (estimated)

 Volatilization from Water:
    Henry LC:  3.96E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.996E+008  hours   (1.248E+007 days)
    Half-Life from Model Lake : 3.268E+009  hours   (1.362E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.57  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.80  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       0.0133          1.23         1000       
   Water     2.65            1.44e+003    1000       
   Soil      36.9            2.88e+003    1000       
   Sediment  60.4            1.3e+004     0          
     Persistence Time: 4.02e+003 hr

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