ChemSpider 2D Image | 5-(4-Fluorophenyl)-1-(2-methoxyethyl)-N-(3,4,5-trimethoxybenzyl)-1H-imidazol-2-amine | C22H26FN3O4

5-(4-Fluorophenyl)-1-(2-methoxyethyl)-N-(3,4,5-trimethoxybenzyl)-1H-imidazol-2-amine

  • Molecular FormulaC22H26FN3O4
  • Average mass415.458 Da
  • Monoisotopic mass415.190735 Da
  • ChemSpider ID3626100

More details:

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

1H-Imidazol-2-amine, 5-(4-fluorophenyl)-1-(2-methoxyethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]- [ACD/Index Name]
5-(4-Fluorophenyl)-1-(2-methoxyethyl)-N-(3,4,5-trimethoxybenzyl)-1H-imidazol-2-amine [ACD/IUPAC Name]
5-(4-Fluorophényl)-1-(2-méthoxyéthyl)-N-(3,4,5-triméthoxybenzyl)-1H-imidazol-2-amine [French] [ACD/IUPAC Name]
5-(4-Fluorphenyl)-1-(2-methoxyethyl)-N-(3,4,5-trimethoxybenzyl)-1H-imidazol-2-amin [German] [ACD/IUPAC Name]
[5-(4-Fluoro-phenyl)-1-(2-methoxy-ethyl)-1H-imidazol-2-yl]-(3,4,5-trimethoxy-benzyl)-amine
5-(4-fluorophenyl)-1-(2-methoxyethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]imidazol-2-amine
858068-27-6 [RN]

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

ZINC04679234 [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: 576.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.3±3.0 kJ/mol
    Flash Point: 302.3±32.9 °C
    Index of Refraction: 1.554
    Molar Refractivity: 111.0±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 2.78
    ACD/LogD (pH 5.5): 1.43
    ACD/BCF (pH 5.5): 2.94
    ACD/KOC (pH 5.5): 25.86
    ACD/LogD (pH 7.4): 2.86
    ACD/BCF (pH 7.4): 78.69
    ACD/KOC (pH 7.4): 691.71
    Polar Surface Area: 67 Å2
    Polarizability: 44.0±0.5 10-24cm3
    Surface Tension: 37.9±7.0 dyne/cm
    Molar Volume: 346.6±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) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.71E-012  (Modified Grain method)
    Subcooled liquid VP: 1.14E-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):  3.037
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.367 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.028E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -13.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.627
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4456
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5561  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3750  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0253
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1066
 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):  1.52E-007 Pa (1.14E-009 mm Hg)
  Log Koa (Koawin est  ): 16.627
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  19.7 
       Octanol/air (Koa) model:  1.04E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 222.2814 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.577 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9377
      Log Koc:  3.972 

 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 = 1.922 (BCF = 83.47)
       log Kow used: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.23E+011  hours   (3.429E+010 days)
    Half-Life from Model Lake : 8.979E+012  hours   (3.741E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              10.95  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.78  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       3.3e-006        1.15         1000       
   Water     5.07            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  0.417           3.89e+004    0          
     Persistence Time: 7.42e+003 hr

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