ChemSpider 2D Image | 6-(4-Methoxyphenyl)-4-phenyl-2-(1-pyrrolidinyl)nicotinonitrile | C23H21N3O

6-(4-Methoxyphenyl)-4-phenyl-2-(1-pyrrolidinyl)nicotinonitrile

  • Molecular FormulaC23H21N3O
  • Average mass355.432 Da
  • Monoisotopic mass355.168457 Da
  • ChemSpider ID4406343

More details:

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

3-Pyridinecarbonitrile, 6-(4-methoxyphenyl)-4-phenyl-2-(1-pyrrolidinyl)- [ACD/Index Name]
6-(4-Methoxyphenyl)-4-phenyl-2-(1-pyrrolidinyl)nicotinonitril [German] [ACD/IUPAC Name]
6-(4-Methoxyphenyl)-4-phenyl-2-(1-pyrrolidinyl)nicotinonitrile [ACD/IUPAC Name]
6-(4-Méthoxyphényl)-4-phényl-2-(1-pyrrolidinyl)nicotinonitrile [French] [ACD/IUPAC Name]
488863-03-2 [RN]
6-(4-Methoxyphenyl)-4-phenyl-2-(pyrrolidin-1-yl)nicotinonitrile

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

Density: 1.2±0.1 g/cm3
Boiling Point: 586.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.5±3.0 kJ/mol
Flash Point: 308.2±30.1 °C
Index of Refraction: 1.657
Molar Refractivity: 105.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.85
ACD/LogD (pH 5.5): 4.75
ACD/BCF (pH 5.5): 2377.16
ACD/KOC (pH 5.5): 9040.90
ACD/LogD (pH 7.4): 4.75
ACD/BCF (pH 7.4): 2414.84
ACD/KOC (pH 7.4): 9184.24
Polar Surface Area: 49 Å2
Polarizability: 41.7±0.5 10-24cm3
Surface Tension: 63.1±5.0 dyne/cm
Molar Volume: 286.2±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) =  5.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.26E-011  (Modified Grain method)
    Subcooled liquid VP: 5.9E-009 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):  0.04668
       log Kow used: 5.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2302 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.94E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.268E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.65  (KowWin est)
  Log Kaw used:  -10.920  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.570
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7855
   Biowin2 (Non-Linear Model)     :   0.9422
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8262  (months      )
   Biowin4 (Primary Survey Model) :   3.0450  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0352
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7154
 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):  7.87E-007 Pa (5.9E-009 mm Hg)
  Log Koa (Koawin est  ): 16.570
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.81 
       Octanol/air (Koa) model:  9.12E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.1662 E-12 cm3/molecule-sec
      Half-Life =     0.227 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.721 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.007E+005
      Log Koc:  5.302 

 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 = 3.650 (BCF = 4471)
       log Kow used: 5.65 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.754E+009  hours   (1.564E+008 days)
    Half-Life from Model Lake : 4.096E+010  hours   (1.707E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              89.90  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.15  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       0.000195        5.44         1000       
   Water     3.47            1.44e+003    1000       
   Soil      57.3            2.88e+003    1000       
   Sediment  39.2            1.3e+004     0          
     Persistence Time: 4.58e+003 hr

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