ChemSpider 2D Image | 1-(5-{4-[(E)-(Ethoxyimino)methyl]phenoxy}pentyl)-3-(4-pyridinyl)-2-imidazolidinone | C22H28N4O3

1-(5-{4-[(E)-(Ethoxyimino)methyl]phenoxy}pentyl)-3-(4-pyridinyl)-2-imidazolidinone

  • Molecular FormulaC22H28N4O3
  • Average mass396.483 Da
  • Monoisotopic mass396.216156 Da
  • ChemSpider ID8425638
  • Double-bond stereo - Double-bond stereo


More details:






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

1-(5-{4-[(E)-(Ethoxyimino)methyl]phenoxy}pentyl)-3-(4-pyridinyl)-2-imidazolidinon [German] [ACD/IUPAC Name]
1-(5-{4-[(E)-(Ethoxyimino)methyl]phenoxy}pentyl)-3-(4-pyridinyl)-2-imidazolidinone [ACD/IUPAC Name]
1-(5-{4-[(E)-(Éthoxyimino)méthyl]phénoxy}pentyl)-3-(4-pyridinyl)-2-imidazolidinone [French] [ACD/IUPAC Name]
1-(5-{4-[(E)-(ethoxyimino)methyl]phenoxy}pentyl)-3-(pyridin-4-yl)imidazolidin-2-one
4-((5-(2-Oxo-3-(Pyridin-4-Yl)imidazolidin-1-Yl)pentyl)oxy)benzaldehyde O-Ethyl Oxime
Benzaldehyde, 4-[[5-[2-oxo-3-(4-pyridinyl)-1-imidazolidinyl]pentyl]oxy]-, 1-(O-ethyloxime) [ACD/Index Name]
4-[5-(2-Oxo-3-pyridin-4-yl-imidazolidin-1-yl)-pentyloxy]-benzaldehyde O-ethyl-oxime
7VR

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

Density: 1.2±0.1 g/cm3
Boiling Point: 555.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.7±3.0 kJ/mol
Flash Point: 289.7±32.9 °C
Index of Refraction: 1.581
Molar Refractivity: 113.8±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 4.07
ACD/LogD (pH 5.5): 2.53
ACD/BCF (pH 5.5): 27.74
ACD/KOC (pH 5.5): 191.12
ACD/LogD (pH 7.4): 3.51
ACD/BCF (pH 7.4): 265.07
ACD/KOC (pH 7.4): 1826.05
Polar Surface Area: 67 Å2
Polarizability: 45.1±0.5 10-24cm3
Surface Tension: 44.9±7.0 dyne/cm
Molar Volume: 341.4±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) =  3.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6E-011  (Modified Grain method)
    Subcooled liquid VP: 7.82E-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):  1.505
       log Kow used: 3.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3548 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.35E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.080E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.90  (KowWin est)
  Log Kaw used:  -12.750  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.650
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5361
   Biowin2 (Non-Linear Model)     :   0.1180
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0507  (months      )
   Biowin4 (Primary Survey Model) :   3.3341  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0867
   Biowin6 (MITI Non-Linear Model):   0.0226
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7612
 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):  1.04E-006 Pa (7.82E-009 mm Hg)
  Log Koa (Koawin est  ): 16.650
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.88 
       Octanol/air (Koa) model:  1.1E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.1028 E-12 cm3/molecule-sec
      Half-Life =     0.191 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.288 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.154E+005
      Log Koc:  5.499 

 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 = 2.303 (BCF = 200.7)
       log Kow used: 3.90 (estimated)

 Volatilization from Water:
    Henry LC:  4.35E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.68E+011  hours   (1.117E+010 days)
    Half-Life from Model Lake : 2.924E+012  hours   (1.218E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              25.72  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.43  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       3.42e-006       4.57         1000       
   Water     8.62            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  2.02            1.3e+004     0          
     Persistence Time: 2.91e+003 hr




                    

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