ChemSpider 2D Image | 5-(1-Azepanylsulfonyl)-3-methyl-N-[2-(4-morpholinyl)ethyl]-1-benzofuran-2-carboxamide | C22H31N3O5S

5-(1-Azepanylsulfonyl)-3-methyl-N-[2-(4-morpholinyl)ethyl]-1-benzofuran-2-carboxamide

  • Molecular FormulaC22H31N3O5S
  • Average mass449.564 Da
  • Monoisotopic mass449.198456 Da
  • ChemSpider ID2492167

More details:

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

2-Benzofurancarboxamide, 5-[(hexahydro-1H-azepin-1-yl)sulfonyl]-3-methyl-N-[2-(4-morpholinyl)ethyl]- [ACD/Index Name]
5-(1-Azepanylsulfonyl)-3-methyl-N-[2-(4-morpholinyl)ethyl]-1-benzofuran-2-carboxamid [German] [ACD/IUPAC Name]
5-(1-Azepanylsulfonyl)-3-methyl-N-[2-(4-morpholinyl)ethyl]-1-benzofuran-2-carboxamide [ACD/IUPAC Name]
5-(1-Azépanylsulfonyl)-3-méthyl-N-[2-(4-morpholinyl)éthyl]-1-benzofurane-2-carboxamide [French] [ACD/IUPAC Name]
5-(azepan-1-ylsulfonyl)-3-methyl-N-(2-morpholin-4-ylethyl)-1-benzofuran-2-carboxamide
5-(AZEPANE-1-SULFONYL)-3-METHYL-N-[2-(MORPHOLIN-4-YL)ETHYL]-1-BENZOFURAN-2-CARBOXAMIDE

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

EU-0089059 [DBID]
MLS000086634 [DBID]
SMR000022497 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.585
Molar Refractivity: 119.6±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.09
ACD/LogD (pH 5.5): 1.31
ACD/BCF (pH 5.5): 2.92
ACD/KOC (pH 5.5): 33.12
ACD/LogD (pH 7.4): 2.47
ACD/BCF (pH 7.4): 42.48
ACD/KOC (pH 7.4): 482.30
Polar Surface Area: 100 Å2
Polarizability: 47.4±0.5 10-24cm3
Surface Tension: 49.7±3.0 dyne/cm
Molar Volume: 357.1±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) =  2.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  638.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-014  (Modified Grain method)
    Subcooled liquid VP: 7.38E-012 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):  17.41
       log Kow used: 2.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1591.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.145E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.27  (KowWin est)
  Log Kaw used:  -16.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.572
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2457
   Biowin2 (Non-Linear Model)     :   0.0031
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8132  (months      )
   Biowin4 (Primary Survey Model) :   3.0383  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2198
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8701
 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):  9.84E-010 Pa (7.38E-012 mm Hg)
  Log Koa (Koawin est  ): 18.572
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.05E+003 
       Octanol/air (Koa) model:  9.16E+005 
   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 = 197.7124 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.649 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    :  2.956E+004
      Log Koc:  4.471 

 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 = 1.045 (BCF = 11.09)
       log Kow used: 2.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.018E+015  hours   (4.24E+013 days)
    Half-Life from Model Lake :  1.11E+016  hours   (4.625E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.59  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.49  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       1.83e-006       1.3          1000       
   Water     18              1.44e+003    1000       
   Soil      81.9            2.88e+003    1000       
   Sediment  0.103           1.3e+004     0          
     Persistence Time: 2.16e+003 hr

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