ChemSpider 2D Image | 2-[4-(Benzyloxy)-3-methoxyphenyl]-5-(2-methyl-5-nitrophenyl)-4-phenyl-1H-imidazole | C30H25N3O4

2-[4-(Benzyloxy)-3-methoxyphenyl]-5-(2-methyl-5-nitrophenyl)-4-phenyl-1H-imidazole

  • Molecular FormulaC30H25N3O4
  • Average mass491.537 Da
  • Monoisotopic mass491.184509 Da
  • ChemSpider ID2993695

More details:

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

1H-Imidazole, 2-[3-methoxy-4-(phenylmethoxy)phenyl]-5-(2-methyl-5-nitrophenyl)-4-phenyl- [ACD/Index Name]
2-[4-(Benzyloxy)-3-methoxyphenyl]-5-(2-methyl-5-nitrophenyl)-4-phenyl-1H-imidazol [German] [ACD/IUPAC Name]
2-[4-(Benzyloxy)-3-methoxyphenyl]-5-(2-methyl-5-nitrophenyl)-4-phenyl-1H-imidazole [ACD/IUPAC Name]
2-[4-(Benzyloxy)-3-méthoxyphényl]-5-(2-méthyl-5-nitrophényl)-4-phényl-1H-imidazole [French] [ACD/IUPAC Name]
2-(3-methoxy-4-phenylmethoxyphenyl)-5-(2-methyl-5-nitrophenyl)-4-phenyl-1H-imidazole
489464-44-0 [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: 691.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 97.7±3.0 kJ/mol
    Flash Point: 372.0±31.5 °C
    Index of Refraction: 1.640
    Molar Refractivity: 141.8±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 8.70
    ACD/LogD (pH 5.5): 7.14
    ACD/BCF (pH 5.5): 154413.89
    ACD/KOC (pH 5.5): 176577.31
    ACD/LogD (pH 7.4): 7.17
    ACD/BCF (pH 7.4): 165529.31
    ACD/KOC (pH 7.4): 189288.16
    Polar Surface Area: 93 Å2
    Polarizability: 56.2±0.5 10-24cm3
    Surface Tension: 52.5±3.0 dyne/cm
    Molar Volume: 393.7±3.0 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) =  7.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  756.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  332.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-018  (Modified Grain method)
    Subcooled liquid VP: 5.1E-015 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):  0.0003039
       log Kow used: 7.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.0739e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.09E-015  atm-m3/mole
   Group Method:   3.30E-016  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.575E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.07  (KowWin est)
  Log Kaw used:  -13.068  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.138
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7832
   Biowin2 (Non-Linear Model)     :   0.8995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7962  (months      )
   Biowin4 (Primary Survey Model) :   3.1257  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4297
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5711
 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):  6.8E-013 Pa (5.1E-015 mm Hg)
  Log Koa (Koawin est  ): 20.138
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.41E+006 
       Octanol/air (Koa) model:  3.37E+007 
   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 =  83.6646 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.534 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.122E+007
      Log Koc:  7.327 

 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 = 4.716 (BCF = 5.203e+004)
       log Kow used: 7.07 (estimated)

 Volatilization from Water:
    Henry LC:  2.09E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.211E+011  hours   (2.588E+010 days)
    Half-Life from Model Lake : 6.775E+012  hours   (2.823E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.87  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.10  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       0.0261          3.07         1000       
   Water     1.51            1.44e+003    1000       
   Soil      32.3            2.88e+003    1000       
   Sediment  66.2            1.3e+004     0          
     Persistence Time: 4.76e+003 hr

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