ChemSpider 2D Image | N-(4-Ethoxy-3-methoxybenzyl)-5-(4-fluorophenyl)-1-(2-methoxyethyl)-1H-imidazol-2-amine | C22H26FN3O3

N-(4-Ethoxy-3-methoxybenzyl)-5-(4-fluorophenyl)-1-(2-methoxyethyl)-1H-imidazol-2-amine

  • Molecular FormulaC22H26FN3O3
  • Average mass399.458 Da
  • Monoisotopic mass399.195831 Da
  • ChemSpider ID3802640

More details:

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

1H-Imidazol-2-amine, N-[(4-ethoxy-3-methoxyphenyl)methyl]-5-(4-fluorophenyl)-1-(2-methoxyethyl)- [ACD/Index Name]
N-(4-Ethoxy-3-methoxybenzyl)-5-(4-fluorophenyl)-1-(2-methoxyethyl)-1H-imidazol-2-amine [ACD/IUPAC Name]
N-(4-Éthoxy-3-méthoxybenzyl)-5-(4-fluorophényl)-1-(2-méthoxyéthyl)-1H-imidazol-2-amine [French] [ACD/IUPAC Name]
N-(4-Ethoxy-3-methoxybenzyl)-5-(4-fluorphenyl)-1-(2-methoxyethyl)-1H-imidazol-2-amin [German] [ACD/IUPAC Name]
(4-Ethoxy-3-methoxy-benzyl)-[5-(4-fluoro-phenyl)-1-(2-methoxy-ethyl)-1H-imidazol-2-yl]-amine
858068-87-8 [RN]
N-[(4-ETHOXY-3-METHOXYPHENYL)METHYL]-5-(4-FLUOROPHENYL)-1-(2-METHOXYETHYL)-1H-IMIDAZOL-2-AMINE
N-[(4-ethoxy-3-methoxyphenyl)methyl]-5-(4-fluorophenyl)-1-(2-methoxyethyl)imidazol-2-amine

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

ZINC04679246 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 564.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.8±3.0 kJ/mol
    Flash Point: 295.0±32.9 °C
    Index of Refraction: 1.557
    Molar Refractivity: 109.8±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 3.61
    ACD/LogD (pH 5.5): 2.68
    ACD/BCF (pH 5.5): 25.00
    ACD/KOC (pH 5.5): 115.25
    ACD/LogD (pH 7.4): 4.13
    ACD/BCF (pH 7.4): 716.62
    ACD/KOC (pH 7.4): 3303.56
    Polar Surface Area: 58 Å2
    Polarizability: 43.5±0.5 10-24cm3
    Surface Tension: 38.3±7.0 dyne/cm
    Molar Volume: 341.0±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) =  4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-011  (Modified Grain method)
    Subcooled liquid VP: 2.32E-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):  1.117
       log Kow used: 4.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5912 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.25E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.400E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.03  (KowWin est)
  Log Kaw used:  -11.877  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.907
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5699
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6496  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3210  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0651
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2745
 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):  3.09E-007 Pa (2.32E-009 mm Hg)
  Log Koa (Koawin est  ): 15.907
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.7 
       Octanol/air (Koa) model:  1.98E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 150.2538 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.854 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5414
      Log Koc:  3.734 

 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 = 2.403 (BCF = 252.9)
       log Kow used: 4.03 (estimated)

 Volatilization from Water:
    Henry LC:  3.25E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.601E+010  hours   (1.5E+009 days)
    Half-Life from Model Lake : 3.928E+011  hours   (1.637E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              31.45  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.12  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       3.21e-005       1.71         1000       
   Water     4.03            4.32e+003    1000       
   Soil      94.1            8.64e+003    1000       
   Sediment  1.87            3.89e+004    0          
     Persistence Time: 8.13e+003 hr

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