ChemSpider 2D Image | 2-[(4-{2,5-Dimethyl-3-[(E)-{[4-(4-morpholinyl)phenyl]imino}methyl]-1H-pyrrol-1-yl}phenoxy)methyl]benzonitrile | C31H30N4O2

2-[(4-{2,5-Dimethyl-3-[(E)-{[4-(4-morpholinyl)phenyl]imino}methyl]-1H-pyrrol-1-yl}phenoxy)methyl]benzonitrile

  • Molecular FormulaC31H30N4O2
  • Average mass490.595 Da
  • Monoisotopic mass490.236877 Da
  • ChemSpider ID12808909

  • Double-bond stereo - Double-bond stereo

More details:

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

2-[(4-{2,5-Dimethyl-3-[(E)-{[4-(4-morpholinyl)phenyl]imino}methyl]-1H-pyrrol-1-yl}phenoxy)methyl]benzonitril [German] [ACD/IUPAC Name]
2-[(4-{2,5-Dimethyl-3-[(E)-{[4-(4-morpholinyl)phenyl]imino}methyl]-1H-pyrrol-1-yl}phenoxy)methyl]benzonitrile [ACD/IUPAC Name]
2-[(4-{2,5-Diméthyl-3-[(E)-{[4-(4-morpholinyl)phényl]imino}méthyl]-1H-pyrrol-1-yl}phénoxy)méthyl]benzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 2-[[4-[2,5-dimethyl-3-[(E)-[[4-(4-morpholinyl)phenyl]imino]methyl]-1H-pyrrol-1-yl]phenoxy]methyl]- [ACD/Index Name]
(E)-2-((4-(2,5-dimethyl-3-(((4-morpholinophenyl)imino)methyl)-1H-pyrrol-1-yl)phenoxy)methyl)benzonitrile
2-({4-[2,5-dimethyl-3-({[4-(4-morpholinyl)phenyl]imino}methyl)-1H-pyrrol-1-yl]phenoxy}methyl)benzonitrile [ACD/IUPAC Name]
2-(4-{2,5-Dimethyl-3-[(4-morpholin-4-yl-phenylimino)-methyl]-pyrrol-1-yl}-phenoxymethyl)-benzonitrile
2-[(4-{2,5-dimethyl-3-[(E)-{[4-(morpholin-4-yl)phenyl]imino}methyl]-1H-pyrrol-1-yl}phenoxy)methyl]benzonitrile
740871-46-9 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 717.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 104.8±3.0 kJ/mol
    Flash Point: 387.5±32.9 °C
    Index of Refraction: 1.617
    Molar Refractivity: 148.0±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.83
    ACD/LogD (pH 5.5): 4.11
    ACD/BCF (pH 5.5): 413.60
    ACD/KOC (pH 5.5): 1221.31
    ACD/LogD (pH 7.4): 5.19
    ACD/BCF (pH 7.4): 5010.18
    ACD/KOC (pH 7.4): 14794.25
    Polar Surface Area: 63 Å2
    Polarizability: 58.7±0.5 10-24cm3
    Surface Tension: 45.1±7.0 dyne/cm
    Molar Volume: 422.7±7.0 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) =  6.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  641.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.16E-015  (Modified Grain method)
    Subcooled liquid VP: 5.83E-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):  0.002913
       log Kow used: 6.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0012889 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Schiff Bases

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.69E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.030E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.07  (KowWin est)
  Log Kaw used:  -15.821  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.891
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5096
   Biowin2 (Non-Linear Model)     :   0.1731
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5613  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7170  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3607
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7564
 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):  7.77E-010 Pa (5.83E-012 mm Hg)
  Log Koa (Koawin est  ): 21.891
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.86E+003 
       Octanol/air (Koa) model:  1.91E+009 
   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 = 282.7284 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.239 Min
   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    :  4.001E+006
      Log Koc:  6.602 

 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 = 3.976 (BCF = 9455)
       log Kow used: 6.07 (estimated)

 Volatilization from Water:
    Henry LC:  3.69E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.514E+014  hours   (1.464E+013 days)
    Half-Life from Model Lake : 3.834E+015  hours   (1.597E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              92.43  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.66  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       1.15e-006       0.908        1000       
   Water     1.12            4.32e+003    1000       
   Soil      59.7            8.64e+003    1000       
   Sediment  39.2            3.89e+004    0          
     Persistence Time: 1.32e+004 hr

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