Found 16 results

Search term: MF = 'C_{33}H_{25}N_{3}'
ChemSpider 2D Image | 1'-Benzyl-4'-(1H-indol-3-yl)-1',4'-dihydro-2,3'-biquinoline | C33H25N3

1'-Benzyl-4'-(1H-indol-3-yl)-1',4'-dihydro-2,3'-biquinoline

  • Molecular FormulaC33H25N3
  • Average mass463.572 Da
  • Monoisotopic mass463.204834 Da
  • ChemSpider ID3465066

More details:

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

1'-Benzyl-4'-(1H-indol-3-yl)-1',4'-dihydro-2,3'-bichinolin [German] [ACD/IUPAC Name]
1'-Benzyl-4'-(1H-indol-3-yl)-1',4'-dihydro-2,3'-biquinoléine [French] [ACD/IUPAC Name]
1'-Benzyl-4'-(1H-indol-3-yl)-1',4'-dihydro-2,3'-biquinoline [ACD/IUPAC Name]
1H-Indole, 3-[1',4'-dihydro-1'-(phenylmethyl)[2,3'-biquinolin]-4'-yl]- [ACD/Index Name]
1'-Benzyl-4'-(1H-indol-3-yl)-1',4'-dihydro-[2,3']biquinolinyl
1-benzyl-4-(1H-indol-3-yl)-3-quinolin-2-yl-4H-quinoline
243457-67-2 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 658.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.9±3.0 kJ/mol
    Flash Point: 352.0±31.5 °C
    Index of Refraction: 1.744
    Molar Refractivity: 147.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 7.56
    ACD/LogD (pH 5.5): 6.59
    ACD/BCF (pH 5.5): 52184.64
    ACD/KOC (pH 5.5): 69839.02
    ACD/LogD (pH 7.4): 6.85
    ACD/BCF (pH 7.4): 94290.66
    ACD/KOC (pH 7.4): 126189.77
    Polar Surface Area: 32 Å2
    Polarizability: 58.6±0.5 10-24cm3
    Surface Tension: 63.1±3.0 dyne/cm
    Molar Volume: 365.1±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) =  7.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  661.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.12E-015  (Modified Grain method)
    Subcooled liquid VP: 1.76E-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):  1.704e-005
       log Kow used: 7.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00018649 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.28E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.589E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.90  (KowWin est)
  Log Kaw used:  -13.666  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.566
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5043
   Biowin2 (Non-Linear Model)     :   0.0316
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8671  (months      )
   Biowin4 (Primary Survey Model) :   2.8273  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6468
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0914
 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):  2.35E-010 Pa (1.76E-012 mm Hg)
  Log Koa (Koawin est  ): 21.566
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.28E+004 
       Octanol/air (Koa) model:  9.04E+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 = 282.5530 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.255 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   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    :  1.225E+009
      Log Koc:  9.088 

 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 = 3.578 (BCF = 3786)
       log Kow used: 7.90 (estimated)

 Volatilization from Water:
    Henry LC:  5.28E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.388E+012  hours   (9.948E+010 days)
    Half-Life from Model Lake : 2.605E+013  hours   (1.085E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.00102         0.626        1000       
   Water     1.21            1.44e+003    1000       
   Soil      40.2            2.88e+003    1000       
   Sediment  58.6            1.3e+004     0          
     Persistence Time: 5.91e+003 hr

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