ChemSpider 2D Image | 4,5-BIS(4-METHOXYPHENYL)-2-PHENYLPYRROLE-3-ACETONITRILE | C26H22N2O2

4,5-BIS(4-METHOXYPHENYL)-2-PHENYLPYRROLE-3-ACETONITRILE

  • Molecular FormulaC26H22N2O2
  • Average mass394.465 Da
  • Monoisotopic mass394.168121 Da
  • ChemSpider ID167486

More details:






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

[4,5-Bis(4-methoxyphenyl)-2-phenyl-1H-pyrrol-3-yl]acetonitril [German] [ACD/IUPAC Name]
[4,5-Bis(4-methoxyphenyl)-2-phenyl-1H-pyrrol-3-yl]acetonitrile [ACD/IUPAC Name]
[4,5-Bis(4-méthoxyphényl)-2-phényl-1H-pyrrol-3-yl]acétonitrile [French] [ACD/IUPAC Name]
1H-Pyrrole-3-acetonitrile, 4,5-bis(4-methoxyphenyl)-2-phenyl- [ACD/Index Name]
4,5-BIS(4-METHOXYPHENYL)-2-PHENYLPYRROLE-3-ACETONITRILE
4,5-bis(p-methoxyphenyl)-2-phenylpyrrole-3-acetonitrile
21766-17-6 [RN]
24885-48-1 [RN]
CI0H51N5IR
U 24,568
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

U 24568 [DBID]
U-24568 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 585.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.4±3.0 kJ/mol
Flash Point: 307.6±30.1 °C
Index of Refraction: 1.611
Molar Refractivity: 117.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.70
ACD/LogD (pH 5.5): 5.42
ACD/BCF (pH 5.5): 7795.45
ACD/KOC (pH 5.5): 21250.57
ACD/LogD (pH 7.4): 5.42
ACD/BCF (pH 7.4): 7795.45
ACD/KOC (pH 7.4): 21250.57
Polar Surface Area: 58 Å2
Polarizability: 46.5±0.5 10-24cm3
Surface Tension: 47.1±3.0 dyne/cm
Molar Volume: 337.8±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) =  5.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  610.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.61E-014  (Modified Grain method)
    Subcooled liquid VP: 4E-011 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):  0.01641
       log Kow used: 5.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0014745 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.58E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.040E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.90  (KowWin est)
  Log Kaw used:  -12.570  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.470
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2587
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1508  (months      )
   Biowin4 (Primary Survey Model) :   3.3725  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0526
   Biowin6 (MITI Non-Linear Model):   0.0109
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0032
 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):  5.33E-009 Pa (4E-011 mm Hg)
  Log Koa (Koawin est  ): 18.470
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  563 
       Octanol/air (Koa) model:  7.24E+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 = 176.3119 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.728 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  2.851E+006
      Log Koc:  6.455 

 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 = 3.844 (BCF = 6990)
       log Kow used: 5.90 (estimated)

 Volatilization from Water:
    Henry LC:  6.58E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.767E+011  hours   (7.364E+009 days)
    Half-Life from Model Lake : 1.928E+012  hours   (8.033E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              91.68  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.91  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       0.000691        1.46         1000       
   Water     2.68            1.44e+003    1000       
   Soil      51.5            2.88e+003    1000       
   Sediment  45.8            1.3e+004     0          
     Persistence Time: 4.98e+003 hr




                    

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