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Search term: MF = 'C_{26}H_{18}N_{2}O'
ChemSpider 2D Image | 1-Benzyl-2-(2-furyl)-1H-phenanthro[9,10-d]imidazole | C26H18N2O

1-Benzyl-2-(2-furyl)-1H-phenanthro[9,10-d]imidazole

  • Molecular FormulaC26H18N2O
  • Average mass374.434 Da
  • Monoisotopic mass374.141907 Da
  • ChemSpider ID876755

More details:

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

1-Benzyl-2-(2-furyl)-1H-phenanthro[9,10-d]imidazol [German] [ACD/IUPAC Name]
1-Benzyl-2-(2-furyl)-1H-phenanthro[9,10-d]imidazole [ACD/IUPAC Name]
1-Benzyl-2-(2-furyl)-1H-phénanthro[9,10-d]imidazole [French] [ACD/IUPAC Name]
1H-Phenanthro[9,10-d]imidazole, 2-(2-furanyl)-1-(phenylmethyl)- [ACD/Index Name]
3-benzyl-2-(furan-2-yl)phenanthro[9,10-d]imidazole
723751-20-0 [RN]
AC1LKBPC
AGN-PC-0JZEM9
MCULE-4894695681
MolPort-002-823-704

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

AN-353/12579007 [DBID]
ZINC00677277 [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: 634.0±57.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.7±3.0 kJ/mol
    Flash Point: 337.2±32.1 °C
    Index of Refraction: 1.691
    Molar Refractivity: 115.5±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 6.91
    ACD/LogD (pH 5.5): 6.05
    ACD/BCF (pH 5.5): 21709.96
    ACD/KOC (pH 5.5): 40333.13
    ACD/LogD (pH 7.4): 6.19
    ACD/BCF (pH 7.4): 29900.01
    ACD/KOC (pH 7.4): 55548.74
    Polar Surface Area: 31 Å2
    Polarizability: 45.8±0.5 10-24cm3
    Surface Tension: 50.0±7.0 dyne/cm
    Molar Volume: 301.8±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) =  6.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  609.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.8E-014  (Modified Grain method)
    Subcooled liquid VP: 4.07E-011 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):  0.0003771
       log Kow used: 6.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00029645 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.61E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.280E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.98  (KowWin est)
  Log Kaw used:  -7.725  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.705
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0401
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5944  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6102  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3260
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4800
 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):  5.43E-009 Pa (4.07E-011 mm Hg)
  Log Koa (Koawin est  ): 14.705
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  553 
       Octanol/air (Koa) model:  124 
   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 = 124.7803 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.029 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    :  2.063E+007
      Log Koc:  7.315 

 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 = 4.671 (BCF = 4.689e+004)
       log Kow used: 6.98 (estimated)

 Volatilization from Water:
    Henry LC:  4.61E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.458E+006  hours   (1.024E+005 days)
    Half-Life from Model Lake : 2.681E+007  hours   (1.117E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.84  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.06  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       0.00826         2.06         1000       
   Water     0.834           4.32e+003    1000       
   Soil      41.6            8.64e+003    1000       
   Sediment  57.6            3.89e+004    0          
     Persistence Time: 1.07e+004 hr

    Click to predict properties on the Chemicalize site


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