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Search term: MF = 'C_{29}H_{22}N_{2}'
ChemSpider 2D Image | 3,3'-Methylenebis(2-phenyl-1H-indole) | C29H22N2

3,3'-Methylenebis(2-phenyl-1H-indole)

  • Molecular FormulaC29H22N2
  • Average mass398.498 Da
  • Monoisotopic mass398.178314 Da
  • ChemSpider ID9179050

More details:

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

1H-Indole, 3,3'-methylenebis[2-phenyl- [ACD/Index Name]
3,3'-methanediylbis(2-phenyl-1H-indole)
3,3'-Methylenbis(2-phenyl-1H-indol) [German] [ACD/IUPAC Name]
3,3'-Methylenebis(2-phenyl-1H-indole) [ACD/IUPAC Name]
3,3'-Méthylènebis(2-phényl-1H-indole) [French] [ACD/IUPAC Name]
2-phenyl-3-[(2-phenyl-1H-indol-3-yl)methyl]-1H-indole
50615-06-0 [RN]
bis(2-phenyl-1H-indol-3-yl)methane
bis(2-phenylindol-3-yl)methane
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL391414/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 696.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 98.3±3.0 kJ/mol
Flash Point: 320.5±22.8 °C
Index of Refraction: 1.729
Molar Refractivity: 129.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 9.12
ACD/LogD (pH 5.5): 7.86
ACD/BCF (pH 5.5): 557008.75
ACD/KOC (pH 5.5): 451293.91
ACD/LogD (pH 7.4): 7.86
ACD/BCF (pH 7.4): 557008.75
ACD/KOC (pH 7.4): 451293.91
Polar Surface Area: 32 Å2
Polarizability: 51.3±0.5 10-24cm3
Surface Tension: 57.2±3.0 dyne/cm
Molar Volume: 324.3±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) =  7.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  624.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.42E-014  (Modified Grain method)
    Subcooled liquid VP: 1.72E-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):  4.354e-005
       log Kow used: 7.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.3281e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.65E-014  atm-m3/mole
   Group Method:   8.29E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.119E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.90  (KowWin est)
  Log Kaw used:  -11.505  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.405
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8687
   Biowin2 (Non-Linear Model)     :   0.8213
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2877  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2140  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3812
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5671
 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):  2.29E-009 Pa (1.72E-011 mm Hg)
  Log Koa (Koawin est  ): 19.405
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.31E+003 
       Octanol/air (Koa) model:  6.24E+006 
   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 = 207.7087 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.618 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  6.343E+008
      Log Koc:  8.802 

 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 = 3.577 (BCF = 3779)
       log Kow used: 7.90 (estimated)

 Volatilization from Water:
    Henry LC:  8.29E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  1.41E+010  hours   (5.874E+008 days)
    Half-Life from Model Lake : 1.538E+011  hours   (6.408E+009 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       0.0107          1.24         1000       
   Water     1.79            900          1000       
   Soil      33.4            1.8e+003     1000       
   Sediment  64.8            8.1e+003     0          
     Persistence Time: 3.45e+003 hr

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