ChemSpider 2D Image | 4-(Dimethylamino)-2-{2-[(E)-{[(3-fluorobenzyl)oxy]imino}methyl]-1H-pyrrol-1-yl}nicotinonitrile | C20H18FN5O

4-(Dimethylamino)-2-{2-[(E)-{[(3-fluorobenzyl)oxy]imino}methyl]-1H-pyrrol-1-yl}nicotinonitrile

  • Molecular FormulaC20H18FN5O
  • Average mass363.388 Da
  • Monoisotopic mass363.149536 Da
  • ChemSpider ID7856025

  • Double-bond stereo - Double-bond stereo

More details:

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

3-Pyridinecarbonitrile, 4-(dimethylamino)-2-[2-[(E)-[[(3-fluorophenyl)methoxy]imino]methyl]-1H-pyrrol-1-yl]- [ACD/Index Name]
4-(Dimethylamino)-2-{2-[(E)-{[(3-fluorbenzyl)oxy]imino}methyl]-1H-pyrrol-1-yl}nicotinonitril [German] [ACD/IUPAC Name]
4-(Dimethylamino)-2-{2-[(E)-{[(3-fluorobenzyl)oxy]imino}methyl]-1H-pyrrol-1-yl}nicotinonitrile [ACD/IUPAC Name]
4-(Diméthylamino)-2-{2-[(E)-{[(3-fluorobenzyl)oxy]imino}méthyl]-1H-pyrrol-1-yl}nicotinonitrile [French] [ACD/IUPAC Name]
303986-43-8 [RN]
4-(DIMETHYLAMINO)-2-(2-((((3-FLUOROBENZYL)OXY)IMINO)METHYL)-1H-PYRROL-1-YL)NICOTINONITRILE
4-(dimethylamino)-2-{2-[(1E)-{[(3-fluorophenyl)methoxy]imino}methyl]-1H-pyrrol-1-yl}pyridine-3-carbonitrile
MFCD01314673 [MDL number]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 571.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.7±3.0 kJ/mol
    Flash Point: 299.2±32.9 °C
    Index of Refraction: 1.598
    Molar Refractivity: 103.9±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.95
    ACD/LogD (pH 5.5): 3.14
    ACD/BCF (pH 5.5): 144.59
    ACD/KOC (pH 5.5): 1224.18
    ACD/LogD (pH 7.4): 3.14
    ACD/BCF (pH 7.4): 144.60
    ACD/KOC (pH 7.4): 1224.18
    Polar Surface Area: 66 Å2
    Polarizability: 41.2±0.5 10-24cm3
    Surface Tension: 43.5±7.0 dyne/cm
    Molar Volume: 304.3±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) =  3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.22E-010  (Modified Grain method)
    Subcooled liquid VP: 5.32E-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):  1.228
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.198 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.422E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  -15.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.195
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2883
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4378  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9650  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3889
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5900
 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):  7.09E-006 Pa (5.32E-008 mm Hg)
  Log Koa (Koawin est  ): 19.195
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.423 
       Octanol/air (Koa) model:  3.85E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.939 
       Mackay model           :  0.971 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.6377 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.627 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.955 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.908E+005
      Log Koc:  5.839 

 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 = 2.326 (BCF = 212)
       log Kow used: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.392E+013  hours   (3.497E+012 days)
    Half-Life from Model Lake : 9.155E+014  hours   (3.814E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              26.97  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    26.68  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       5.36e-010       1.25         1000       
   Water     4.12            4.32e+003    1000       
   Soil      94.4            8.64e+003    1000       
   Sediment  1.47            3.89e+004    0          
     Persistence Time: 8.06e+003 hr

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