ChemSpider 2D Image | 6-Bromo-N-[2-(4-methoxyphenyl)-2-(1-pyrrolidinyl)ethyl]-3-methyl-1-benzofuran-2-carboxamide | C23H25BrN2O3

6-Bromo-N-[2-(4-methoxyphenyl)-2-(1-pyrrolidinyl)ethyl]-3-methyl-1-benzofuran-2-carboxamide

  • Molecular FormulaC23H25BrN2O3
  • Average mass457.360 Da
  • Monoisotopic mass456.104858 Da
  • ChemSpider ID12248087

More details:






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

2-Benzofurancarboxamide, 6-bromo-N-[2-(4-methoxyphenyl)-2-(1-pyrrolidinyl)ethyl]-3-methyl- [ACD/Index Name]
6-Brom-N-[2-(4-methoxyphenyl)-2-(1-pyrrolidinyl)ethyl]-3-methyl-1-benzofuran-2-carboxamid [German] [ACD/IUPAC Name]
6-Bromo-N-[2-(4-methoxyphenyl)-2-(1-pyrrolidinyl)ethyl]-3-methyl-1-benzofuran-2-carboxamide [ACD/IUPAC Name]
6-Bromo-N-[2-(4-méthoxyphényl)-2-(1-pyrrolidinyl)éthyl]-3-méthyl-1-benzofurane-2-carboxamide [French] [ACD/IUPAC Name]
6-bromo-N-[2-(4-methoxyphenyl)-2-(pyrrolidin-1-yl)ethyl]-3-methyl-1-benzofuran-2-carboxamide
(6-bromo-3-methylbenzo[d]furan-2-yl)-N-[2-(4-methoxyphenyl)-2-pyrrolidinylethyl]carboxamide
6-bromo-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-methyl-1-benzofuran-2-carboxamide
874146-20-0 [RN]
C23H25BrN2O3

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 605.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.0±3.0 kJ/mol
Flash Point: 319.8±31.5 °C
Index of Refraction: 1.628
Molar Refractivity: 118.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.51
ACD/LogD (pH 5.5): 1.50
ACD/BCF (pH 5.5): 1.74
ACD/KOC (pH 5.5): 8.44
ACD/LogD (pH 7.4): 3.10
ACD/BCF (pH 7.4): 69.20
ACD/KOC (pH 7.4): 334.83
Polar Surface Area: 55 Å2
Polarizability: 46.9±0.5 10-24cm3
Surface Tension: 51.7±3.0 dyne/cm
Molar Volume: 333.4±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) =  5.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  578.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.52E-013  (Modified Grain method)
    Subcooled liquid VP: 2.62E-010 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):  0.0465
       log Kow used: 5.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1255 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.09E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.232E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.22  (KowWin est)
  Log Kaw used:  -13.682  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.902
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6109
   Biowin2 (Non-Linear Model)     :   0.1335
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6105  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9604  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0268
   Biowin6 (MITI Non-Linear Model):   0.0067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1690
 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):  3.49E-008 Pa (2.62E-010 mm Hg)
  Log Koa (Koawin est  ): 18.902
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  85.9 
       Octanol/air (Koa) model:  1.96E+006 
   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 = 158.2981 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.811 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    :  5.767E+005
      Log Koc:  5.761 

 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 = 3.321 (BCF = 2092)
       log Kow used: 5.22 (estimated)

 Volatilization from Water:
    Henry LC:  5.09E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.46E+012  hours   (1.025E+011 days)
    Half-Life from Model Lake : 2.684E+013  hours   (1.118E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              83.55  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    82.84  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       3.92e-006       1.62         1000       
   Water     2.51            4.32e+003    1000       
   Soil      77.9            8.64e+003    1000       
   Sediment  19.6            3.89e+004    0          
     Persistence Time: 1.01e+004 hr




                    

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