ChemSpider 2D Image | 2-[2-(4-Hydroxyphenyl)-4-phenyl-1H-imidazol-5-yl]-9H-fluoren-9-one | C28H18N2O2

2-[2-(4-Hydroxyphenyl)-4-phenyl-1H-imidazol-5-yl]-9H-fluoren-9-one

  • Molecular FormulaC28H18N2O2
  • Average mass414.455 Da
  • Monoisotopic mass414.136841 Da
  • ChemSpider ID18303798

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

2-[2-(4-Hydroxyphenyl)-4-phenyl-1H-imidazol-5-yl]-9H-fluoren-9-on [German] [ACD/IUPAC Name]
2-[2-(4-Hydroxyphenyl)-4-phenyl-1H-imidazol-5-yl]-9H-fluoren-9-one [ACD/IUPAC Name]
2-[2-(4-Hydroxyphényl)-4-phényl-1H-imidazol-5-yl]-9H-fluorén-9-one [French] [ACD/IUPAC Name]
9H-Fluoren-9-one, 2-[2-(4-hydroxyphenyl)-5-phenyl-1H-imidazol-4-yl]- [ACD/Index Name]
2-(2-(4-hydroxyphenyl)-5-phenyl-1H-imidazol-4-yl)-9H-fluoren-9-one
2-[2-(4-hydroxyphenyl)-5-phenyl-1H-imidazol-4-yl]-9H-fluoren-9-one
2-[2-(4-Hydroxy-phenyl)-5-phenyl-1H-imidazol-4-yl]-fluoren-9-one
2-[2-(4-HYDROXYPHENYL)-5-PHENYL-1H-IMIDAZOL-4-YL]FLUOREN-9-ONE
2-[2-(4-hydroxyphenyl)-5-phenylimidazol-4-yl]fluoren-9-one
312288-18-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02921293 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 711.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 107.7±3.0 kJ/mol
    Flash Point: 383.8±32.9 °C
    Index of Refraction: 1.715
    Molar Refractivity: 122.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 7.81
    ACD/LogD (pH 5.5): 6.06
    ACD/BCF (pH 5.5): 20652.35
    ACD/KOC (pH 5.5): 36378.71
    ACD/LogD (pH 7.4): 6.29
    ACD/BCF (pH 7.4): 35168.24
    ACD/KOC (pH 7.4): 61948.16
    Polar Surface Area: 66 Å2
    Polarizability: 48.4±0.5 10-24cm3
    Surface Tension: 63.8±3.0 dyne/cm
    Molar Volume: 310.7±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) =  6.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  705.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  308.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.59E-018  (Modified Grain method)
    Subcooled liquid VP: 5.42E-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):  0.04101
       log Kow used: 6.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0063153 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Vinyl/Allyl Ketones
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.774E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.28  (KowWin est)
  Log Kaw used:  -15.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.462
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8010
   Biowin2 (Non-Linear Model)     :   0.3493
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3392  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2721  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2135
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7181
 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):  7.23E-013 Pa (5.42E-015 mm Hg)
  Log Koa (Koawin est  ): 21.462
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.15E+006 
       Octanol/air (Koa) model:  7.11E+008 
   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 = 230.0986 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.558 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    11.820000 E-17 cm3/molecule-sec
      Half-Life =     0.097 Days (at 7E11 mol/cm3)
      Half-Life =      2.327 Hrs
   Reaction With Nitrate Radicals May Be Important!
   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    :  3.423E+006
      Log Koc:  6.534 

 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 = 3.296 (BCF = 1976)
       log Kow used: 6.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.61E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.403E+013  hours   (3.085E+012 days)
    Half-Life from Model Lake : 8.076E+014  hours   (3.365E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              93.04  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.27  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       0.00829         0.754        1000       
   Water     2.92            900          1000       
   Soil      37              1.8e+003     1000       
   Sediment  60              8.1e+003     0          
     Persistence Time: 2.99e+003 hr

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