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Search term: MF = 'C_{25}H_{19}NO'
ChemSpider 2D Image | 4,6,7-Triphenyl-2,3-dihydrofuro[3,2-c]pyridine | C25H19NO

4,6,7-Triphenyl-2,3-dihydrofuro[3,2-c]pyridine

  • Molecular FormulaC25H19NO
  • Average mass349.424 Da
  • Monoisotopic mass349.146667 Da
  • ChemSpider ID1420584

More details:

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

4,6,7-Triphenyl-2,3-dihydrofuro[3,2-c]pyridin [German] [ACD/IUPAC Name]
4,6,7-Triphenyl-2,3-dihydrofuro[3,2-c]pyridine [ACD/IUPAC Name]
4,6,7-Triphényl-2,3-dihydrofuro[3,2-c]pyridine [French] [ACD/IUPAC Name]
Furo[3,2-c]pyridine, 2,3-dihydro-4,6,7-triphenyl- [ACD/Index Name]
724454-73-3 [RN]
AC1LYE0X
AGN-PC-0K9E68
MCULE-4286038290
MolPort-002-847-624

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

AQ-344/43100291 [DBID]
ZINC02184600 [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: 513.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 75.5±3.0 kJ/mol
    Flash Point: 181.6±20.4 °C
    Index of Refraction: 1.638
    Molar Refractivity: 107.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.93
    ACD/LogD (pH 5.5): 5.65
    ACD/BCF (pH 5.5): 10784.52
    ACD/KOC (pH 5.5): 24551.37
    ACD/LogD (pH 7.4): 5.78
    ACD/BCF (pH 7.4): 14628.51
    ACD/KOC (pH 7.4): 33302.38
    Polar Surface Area: 22 Å2
    Polarizability: 42.5±0.5 10-24cm3
    Surface Tension: 49.5±3.0 dyne/cm
    Molar Volume: 298.6±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) =  6.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.28E-011  (Modified Grain method)
    Subcooled liquid VP: 4.77E-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):  0.01408
       log Kow used: 6.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0078856 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.19E-011  atm-m3/mole
   Group Method:   3.15E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.071E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.61  (KowWin est)
  Log Kaw used:  -8.425  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.035
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9975
   Biowin2 (Non-Linear Model)     :   0.9904
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1459  (months      )
   Biowin4 (Primary Survey Model) :   3.3481  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0784
   Biowin6 (MITI Non-Linear Model):   0.0083
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6365
 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):  6.36E-007 Pa (4.77E-009 mm Hg)
  Log Koa (Koawin est  ): 15.035
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.72 
       Octanol/air (Koa) model:  266 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.4579 E-12 cm3/molecule-sec
      Half-Life =     0.390 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.675 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.299E+007
      Log Koc:  7.114 

 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 = 4.391 (BCF = 2.463e+004)
       log Kow used: 6.61 (estimated)

 Volatilization from Water:
    Henry LC:  3.15E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.474E+006  hours   (1.448E+005 days)
    Half-Life from Model Lake :  3.79E+007  hours   (1.579E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.57  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.79  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       0.0469          9.35         1000       
   Water     1.68            1.44e+003    1000       
   Soil      37.8            2.88e+003    1000       
   Sediment  60.5            1.3e+004     0          
     Persistence Time: 5.01e+003 hr

    Click to predict properties on the Chemicalize site


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