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Search term: MF = 'C_{21}H_{16}N_{2}O'
ChemSpider 2D Image | HDI | C21H16N2O

HDI

  • Molecular FormulaC21H16N2O
  • Average mass312.365 Da
  • Monoisotopic mass312.126251 Da
  • ChemSpider ID10607338

More details:

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

1752-94-9 [RN]
2-(4-hydroxyphenyl)-4,5-diphenylimidazole
4-(4,5-Diphenyl-1H-imidazol-2-yl)phenol [ACD/IUPAC Name]
4-(4,5-Diphenyl-1H-imidazol-2-yl)phenol [German] [ACD/IUPAC Name]
4-(4,5-Diphenyl-1H-imidazol-2-yl)-phenol
4-(4,5-Diphényl-1H-imidazol-2-yl)phénol [French] [ACD/IUPAC Name]
4-(4,5-Diphenyl-2-imidazolyl)phenol
HDI
MFCD00740542
Phenol, 4-(4,5-diphenyl-1H-imidazol-2-yl)- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

263642 [DBID]
76864_FLUKA [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: 558.7±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.2±3.0 kJ/mol
    Flash Point: 291.7±26.8 °C
    Index of Refraction: 1.662
    Molar Refractivity: 94.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 6.45
    ACD/LogD (pH 5.5): 4.81
    ACD/BCF (pH 5.5): 2211.11
    ACD/KOC (pH 5.5): 6853.37
    ACD/LogD (pH 7.4): 5.15
    ACD/BCF (pH 7.4): 4786.34
    ACD/KOC (pH 7.4): 14835.28
    Polar Surface Area: 49 Å2
    Polarizability: 37.4±0.5 10-24cm3
    Surface Tension: 55.3±3.0 dyne/cm
    Molar Volume: 255.3±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) =  4.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.91E-014  (Modified Grain method)
    Subcooled liquid VP: 9.57E-012 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):  2.737
       log Kow used: 4.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.93953 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-013  atm-m3/mole
   Group Method:   5.35E-016  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.370E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.87  (KowWin est)
  Log Kaw used:  -11.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.125
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9708
   Biowin2 (Non-Linear Model)     :   0.9561
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6093  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4465  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0379
   Biowin6 (MITI Non-Linear Model):   0.0131
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0171
 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):  1.28E-009 Pa (9.57E-012 mm Hg)
  Log Koa (Koawin est  ): 16.125
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.35E+003 
       Octanol/air (Koa) model:  3.27E+003 
   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 =  66.7236 E-12 cm3/molecule-sec
      Half-Life =     0.160 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.924 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  8.666E+005
      Log Koc:  5.938 

 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 = 3.050 (BCF = 1123)
       log Kow used: 4.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.609E+009  hours   (3.17E+008 days)
    Half-Life from Model Lake :   8.3E+010  hours   (3.458E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              73.16  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.52  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       0.0598          3.85         1000       
   Water     10.6            900          1000       
   Soil      71.1            1.8e+003     1000       
   Sediment  18.2            8.1e+003     0          
     Persistence Time: 1.68e+003 hr

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