ChemSpider 2D Image | 4-(2-{2-[(2S)-2-Methyl-1-pyrrolidinyl]ethyl}-1-benzofuran-5-yl)benzonitrile | C22H22N2O

4-(2-{2-[(2S)-2-Methyl-1-pyrrolidinyl]ethyl}-1-benzofuran-5-yl)benzonitrile

  • Molecular FormulaC22H22N2O
  • Average mass330.423 Da
  • Monoisotopic mass330.173218 Da
  • ChemSpider ID9431014

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

4-(2-{2-[(2S)-2-Methyl-1-pyrrolidinyl]ethyl}-1-benzofuran-5-yl)benzonitril [German] [ACD/IUPAC Name]
4-(2-{2-[(2S)-2-Methyl-1-pyrrolidinyl]ethyl}-1-benzofuran-5-yl)benzonitrile [ACD/IUPAC Name]
4-(2-{2-[(2S)-2-Méthyl-1-pyrrolidinyl]éthyl}-1-benzofuran-5-yl)benzonitrile [French] [ACD/IUPAC Name]
4-(2-{2-[(2S)-2-methylpyrrolidin-1-yl]ethyl}-1-benzofuran-5-yl)benzonitrile
Benzonitrile, 4-[2-[2-[(2S)-2-methyl-1-pyrrolidinyl]ethyl]-5-benzofuranyl]- [ACD/Index Name]
4-{2-[2-((S)-2-Methyl-pyrrolidin-1-yl)-ethyl]-benzofuran-5-yl}-benzonitrile
460746-46-7 [RN]
ABT-239
CHEMBL180368

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

Density: 1.2±0.1 g/cm3
Boiling Point: 493.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.1±3.0 kJ/mol
Flash Point: 252.2±27.3 °C
Index of Refraction: 1.642
Molar Refractivity: 100.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.73
ACD/LogD (pH 5.5): 2.02
ACD/BCF (pH 5.5): 3.64
ACD/KOC (pH 5.5): 11.63
ACD/LogD (pH 7.4): 2.53
ACD/BCF (pH 7.4): 11.79
ACD/KOC (pH 7.4): 37.69
Polar Surface Area: 40 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 55.7±5.0 dyne/cm
Molar Volume: 277.7±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) =  5.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-009  (Modified Grain method)
    Subcooled liquid VP: 8.19E-008 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):  1.139
       log Kow used: 5.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.085302 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.92E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.008E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.38  (KowWin est)
  Log Kaw used:  -7.923  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.303
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7466
   Biowin2 (Non-Linear Model)     :   0.7883
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0569  (months      )
   Biowin4 (Primary Survey Model) :   2.9493  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1526
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4982
 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):  1.09E-005 Pa (8.19E-008 mm Hg)
  Log Koa (Koawin est  ): 13.303
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.275 
       Octanol/air (Koa) model:  4.93 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.908 
       Mackay model           :  0.956 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 159.7031 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.804 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.932 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.068E+006
      Log Koc:  6.029 

 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 = 3.444 (BCF = 2779)
       log Kow used: 5.38 (estimated)

 Volatilization from Water:
    Henry LC:  2.92E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.645E+006  hours   (1.519E+005 days)
    Half-Life from Model Lake : 3.976E+007  hours   (1.657E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              86.57  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.83  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       0.00956         1.61         1000       
   Water     5.13            1.44e+003    1000       
   Soil      60.1            2.88e+003    1000       
   Sediment  34.8            1.3e+004     0          
     Persistence Time: 3.47e+003 hr

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