InChI=1/C20H15N/c1-3-9-16(10-4-1)20-15-17-11-7-8-14-19(17)21(20)18-12-5-2-6-13-18/h1-15H

Inherent Properties, Identifiers and References

ChemSpider ID:	79063
Empirical Formula:	C₂₀H₁₅N
Molecular Weight:	269.3398
Nominal Mass:	269 Da
Average Mass:	269.3398 Da
Monoisotopic Mass:	269.120449 Da

Systematic Name:

1,2-diphenyl-1H-indole

SMILES:

c1cccc3c1cc(c2ccccc2)n3c4ccccc4 Copy

InChI:

InChI=1/C20H15N/c1-3-9-16(10-4-1)20-15-17-11-7-8-14-19(17)21(20)18-12-5-2-6-13-18/h1-15H Copy

InChIKey:

BRIKLJCDBBFRAE-UHFFFAOYAI

Std. InChI:

InChI=1S/C20H15N/c1-3-9-16(10-4-1)20-15-17-11-7-8-14-19(17)21(20)18-12-5-2-6-13-18/h1-15H Copy

Std. InChIKey:

BRIKLJCDBBFRAE-UHFFFAOYSA-N

Patents

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Identifiers

Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB

ACD/LogP:	6.51	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	6.51	ACD/LogD (pH 7.4):	6.51
ACD/BCF (pH 5.5):	52490	ACD/BCF (pH 7.4):	52490
ACD/KOC (pH 5.5):	83217.13	ACD/KOC (pH 7.4):	83217.13
#H bond acceptors:	1	#H bond donors:	0
#Freely Rotating Bonds:	2	Polar Surface Area:	4.93 Å²
Index of Refraction:	1.621	Molar Refractivity:	88.47 cm³
Molar Volume:	251.2 cm³	Polarizability:	35.07 10^-24cm³
Surface Tension:	42.4 dyne/cm	Density:	1.07 g/cm³
Flash Point:	226.6 °C	Enthalpy of Vaporization:	71.01 kJ/mol
Boiling Point:	451.2 °C at 760 mmHg	Vapour Pressure:	2.49E-08 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.86E-008  (Modified Grain method)
    Subcooled liquid VP: 1E-006 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):  0.3146
       log Kow used: 5.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.029397 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.47E-010  atm-m3/mole
   Group Method:   2.08E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.348E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.58  (KowWin est)
  Log Kaw used:  -7.996  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.576
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8755
   Biowin2 (Non-Linear Model)     :   0.9417
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6480  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4689  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0341
   Biowin6 (MITI Non-Linear Model):   0.0308
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1590
 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):  0.000133 Pa (1E-006 mm Hg)
  Log Koa (Koawin est  ): 13.576
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0225 
       Octanol/air (Koa) model:  9.25 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.448 
       Mackay model           :  0.643 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.7747 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.621 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.546 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.481E+006
      Log Koc:  6.171 

 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 = 3.599 (BCF = 3970)
       log Kow used: 5.58 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  4.62E+004  hours   (1925 days)
    Half-Life from Model Lake : 5.041E+005  hours   (2.1E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              89.21  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.46  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       0.025           1.24         1000       
   Water     6.38            900          1000       
   Soil      46.2            1.8e+003     1000       
   Sediment  47.4            8.1e+003     0          
     Persistence Time: 2.07e+003 hr

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