ChemSpider 2D Image | N-(2-{[(3S)-2-Oxo-3-azepanyl]carbamoyl}phenyl)-1-benzothiophene-2-carboxamide | C22H21N3O3S

N-(2-{[(3S)-2-Oxo-3-azepanyl]carbamoyl}phenyl)-1-benzothiophene-2-carboxamide

  • Molecular FormulaC22H21N3O3S
  • Average mass407.485 Da
  • Monoisotopic mass407.130371 Da
  • ChemSpider ID5347427

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

Benzo[b]thiophene-2-carboxamide, N-[2-[[[(3S)-hexahydro-2-oxo-1H-azepin-3-yl]amino]carbonyl]phenyl]- [ACD/Index Name]
N-(2-{[(3S)-2-Oxo-3-azepanyl]carbamoyl}phenyl)-1-benzothiophen-2-carboxamid [German] [ACD/IUPAC Name]
N-(2-{[(3S)-2-Oxo-3-azepanyl]carbamoyl}phenyl)-1-benzothiophene-2-carboxamide [ACD/IUPAC Name]
N-(2-{[(3S)-2-Oxo-3-azépanyl]carbamoyl}phényl)-1-benzothiophène-2-carboxamide [French] [ACD/IUPAC Name]
N-(2-{[(3S)-2-OXOAZEPAN-3-YL]CARBAMOYL}PHENYL)-1-BENZOTHIOPHENE-2-CARBOXAMIDE

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

ZINC01044527 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 639.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.4±3.0 kJ/mol
Flash Point: 340.4±31.5 °C
Index of Refraction: 1.683
Molar Refractivity: 113.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.50
ACD/LogD (pH 5.5): 3.10
ACD/BCF (pH 5.5): 132.42
ACD/KOC (pH 5.5): 1149.50
ACD/LogD (pH 7.4): 3.10
ACD/BCF (pH 7.4): 132.42
ACD/KOC (pH 7.4): 1149.47
Polar Surface Area: 116 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 66.6±5.0 dyne/cm
Molar Volume: 299.2±5.0 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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  742.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  326.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.6E-018  (Modified Grain method)
    Subcooled liquid VP: 1.16E-014 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):  4.306
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53.095 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.36E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.728E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -16.585  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.875
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1840
   Biowin2 (Non-Linear Model)     :   0.9950
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1360  (months      )
   Biowin4 (Primary Survey Model) :   3.8761  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0451
   Biowin6 (MITI Non-Linear Model):   0.0092
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1670
 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):  1.55E-012 Pa (1.16E-014 mm Hg)
  Log Koa (Koawin est  ): 19.875
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.94E+006 
       Octanol/air (Koa) model:  1.84E+007 
   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 =  69.0207 E-12 cm3/molecule-sec
      Half-Life =     0.155 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.860 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    :  7790
      Log Koc:  3.892 

 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 = 1.830 (BCF = 67.55)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  6.36E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.858E+015  hours   (7.743E+013 days)
    Half-Life from Model Lake : 2.027E+016  hours   (8.447E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               9.07  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  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       0.000638        3.72         1000       
   Water     9.7             1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.492           1.3e+004     0          
     Persistence Time: 2.77e+003 hr

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