ChemSpider 2D Image | 3-Formyl-2-phenylindole | C15H11NO

3-Formyl-2-phenylindole

  • Molecular FormulaC15H11NO
  • Average mass221.254 Da
  • Monoisotopic mass221.084061 Da
  • ChemSpider ID533133

More details:

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

1H-Indole-3-carboxaldehyde, 2-phenyl- [ACD/Index Name]
25365-71-3 [RN]
2-Phenyl-1H-indol-3-carbaldehyd [German] [ACD/IUPAC Name]
2-Phenyl-1H-indole-3-carbaldehyde [ACD/IUPAC Name]
2-Phényl-1H-indole-3-carbaldéhyde [French] [ACD/IUPAC Name]
2-Phenylindole-3-carboxaldehyde
3-Formyl-2-phenylindole
Indole-3-carboxaldehyde, 2-phenyl-
[25365-71-3] [RN]
1159599-99-1 [RN]
More...

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

MFCD00435481 [DBID]
543322_ALDRICH [DBID]
A0951/0044487 [DBID]
CCRIS 4693 [DBID]
ZINC00061642 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 462.9±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.4±3.0 kJ/mol
Flash Point: 237.5±32.8 °C
Index of Refraction: 1.710
Molar Refractivity: 69.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.92
ACD/LogD (pH 5.5): 3.70
ACD/BCF (pH 5.5): 384.43
ACD/KOC (pH 5.5): 2464.98
ACD/LogD (pH 7.4): 3.70
ACD/BCF (pH 7.4): 384.43
ACD/KOC (pH 7.4): 2464.98
Polar Surface Area: 33 Å2
Polarizability: 27.7±0.5 10-24cm3
Surface Tension: 56.0±3.0 dyne/cm
Molar Volume: 178.8±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) =  3.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.98E-007  (Modified Grain method)
    Subcooled liquid VP: 5.15E-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):  32.39
       log Kow used: 3.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.28 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-010  atm-m3/mole
   Group Method:   8.29E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.679E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.54  (KowWin est)
  Log Kaw used:  -8.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.698
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0549
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7545  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7300  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5392
   Biowin6 (MITI Non-Linear Model):   0.4908
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3180
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000687 Pa (5.15E-006 mm Hg)
  Log Koa (Koawin est  ): 11.698
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00437 
       Octanol/air (Koa) model:  0.122 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.136 
       Mackay model           :  0.259 
       Octanol/air (Koa) model:  0.907 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.3819 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.420 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.198 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7743
      Log Koc:  3.889 

 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 = 2.023 (BCF = 105.4)
       log Kow used: 3.54 (estimated)

 Volatilization from Water:
    Henry LC:  8.29E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.051E+006  hours   (4.377E+004 days)
    Half-Life from Model Lake : 1.146E+007  hours   (4.775E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              13.97  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.78  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       0.0161          2.84         1000       
   Water     16.6            360          1000       
   Soil      82.6            720          1000       
   Sediment  0.799           3.24e+003    0          
     Persistence Time: 756 hr

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