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Search term: MF = 'C_{26}H_{19}N'
ChemSpider 2D Image | 8-(4-Biphenylyl)-5,9-dihydro-4H-indeno[1,7-fg]indole | C26H19N

8-(4-Biphenylyl)-5,9-dihydro-4H-indeno[1,7-fg]indole

  • Molecular FormulaC26H19N
  • Average mass345.436 Da
  • Monoisotopic mass345.151764 Da
  • ChemSpider ID163239

More details:

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

4H-Indeno[1,7-fg]indole, 8-[1,1'-biphenyl]-4-yl-5,9-dihydro- [ACD/Index Name]
8-(4-Biphenylyl)-5,9-dihydro-4H-indeno[1,7-fg]indol [German] [ACD/IUPAC Name]
8-(4-Biphenylyl)-5,9-dihydro-4H-indeno[1,7-fg]indole [ACD/IUPAC Name]
8-(4-Biphénylyl)-5,9-dihydro-4H-indéno[1,7-fg]indole [French] [ACD/IUPAC Name]
38824-54-3 [RN]
4H-Indeno(1,7-fg)indole, 8-(1,1'-biphenyl)-4-yl-5,9-dihydro-
50356-18-8 [RN]
8-(biphenyl-4-yl)-5,9-dihydro-4h-indeno[1,7-fg]indole

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

Density: 1.2±0.1 g/cm3
Boiling Point: 638.9±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 90.9±3.0 kJ/mol
Flash Point: 283.0±15.5 °C
Index of Refraction: 1.749
Molar Refractivity: 113.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 8.30
ACD/LogD (pH 5.5): 7.03
ACD/BCF (pH 5.5): 129889.35
ACD/KOC (pH 5.5): 159174.61
ACD/LogD (pH 7.4): 7.03
ACD/BCF (pH 7.4): 129889.35
ACD/KOC (pH 7.4): 159174.61
Polar Surface Area: 16 Å2
Polarizability: 44.8±0.5 10-24cm3
Surface Tension: 58.2±3.0 dyne/cm
Molar Volume: 277.9±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) =  6.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-010  (Modified Grain method)
    Subcooled liquid VP: 2.15E-008 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):  0.1975
       log Kow used: 6.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.01753 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.05E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.741E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.48  (KowWin est)
  Log Kaw used:  -5.607  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.087
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8650
   Biowin2 (Non-Linear Model)     :   0.7335
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4822  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3975  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1379
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2350
 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):  2.87E-006 Pa (2.15E-008 mm Hg)
  Log Koa (Koawin est  ): 12.087
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.05 
       Octanol/air (Koa) model:  0.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.974 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  0.96 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 304.8612 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.261 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.805000 E-17 cm3/molecule-sec
      Half-Life =     0.089 Days (at 7E11 mol/cm3)
      Half-Life =      2.148 Hrs
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.115E+007
      Log Koc:  7.047 

 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 = 4.288 (BCF = 1.94e+004)
       log Kow used: 6.48 (estimated)

 Volatilization from Water:
    Henry LC:  6.05E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.799E+004  hours   (749.5 days)
    Half-Life from Model Lake : 1.964E+005  hours   (8183 days)

 Removal In Wastewater Treatment:
    Total removal:              93.41  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.63  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       0.00988         0.605        1000       
   Water     2.69            900          1000       
   Soil      31.1            1.8e+003     1000       
   Sediment  66.2            8.1e+003     0          
     Persistence Time: 2.84e+003 hr

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