ChemSpider 2D Image | 1,2-Diphenyl-1H-indole-3-carbaldehyde | C21H15NO

1,2-Diphenyl-1H-indole-3-carbaldehyde

  • Molecular FormulaC21H15NO
  • Average mass297.350 Da
  • Monoisotopic mass297.115356 Da
  • ChemSpider ID108682

More details:

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

1,2-Diphenyl-1H-indol-3-carbaldehyd [German] [ACD/IUPAC Name]
1,2-Diphenyl-1H-indole-3-carbaldehyde [ACD/IUPAC Name]
1,2-Diphényl-1H-indole-3-carbaldéhyde [French] [ACD/IUPAC Name]
1,2-Diphenyl-1H-indole-3-carboxaldehyde
1H-Indole-3-carboxaldehyde, 1,2-diphenyl- [ACD/Index Name]
249-562-0 [EINECS]
29329-99-5 [RN]
Indole-3-carboxaldehyde, 1,2-diphenyl-
1,2-Diphenyl-3-indolecarboxaldehyde
1,2-diphenylindole-3-carbaldehyde
More...

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

AG-690/33447039 [DBID]
BAS 00140557 [DBID]
ZINC00973443 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 424.2±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.9±3.0 kJ/mol
Flash Point: 210.3±28.2 °C
Index of Refraction: 1.628
Molar Refractivity: 93.9±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.64
ACD/LogD (pH 5.5): 5.08
ACD/BCF (pH 5.5): 4288.40
ACD/KOC (pH 5.5): 13854.48
ACD/LogD (pH 7.4): 5.08
ACD/BCF (pH 7.4): 4288.40
ACD/KOC (pH 7.4): 13854.48
Polar Surface Area: 22 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 45.1±7.0 dyne/cm
Molar Volume: 264.6±7.0 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) =  5.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-009  (Modified Grain method)
    Subcooled liquid VP: 9.53E-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):  0.3787
       log Kow used: 5.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.091498 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.16E-013  atm-m3/mole
   Group Method:   1.09E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.808E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.30  (KowWin est)
  Log Kaw used:  -10.599  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.899
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1468
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6084  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6251  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3539
   Biowin6 (MITI Non-Linear Model):   0.1634
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0590
 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):  1.27E-005 Pa (9.53E-008 mm Hg)
  Log Koa (Koawin est  ): 15.899
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.236 
       Octanol/air (Koa) model:  1.95E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.895 
       Mackay model           :  0.95 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.7693 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.369 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.922 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.048E+005
      Log Koc:  5.484 

 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 = 3.381 (BCF = 2404)
       log Kow used: 5.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 9.263E+006  hours   (3.859E+005 days)
    Half-Life from Model Lake :  1.01E+008  hours   (4.21E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              85.18  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.45  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       0.00678         2.74         1000       
   Water     6.77            900          1000       
   Soil      64.1            1.8e+003     1000       
   Sediment  29.1            8.1e+003     0          
     Persistence Time: 2.41e+003 hr

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