ChemSpider 2D Image | 2-Phenyl-1H-indole-5-carbonitrile | C15H10N2

2-Phenyl-1H-indole-5-carbonitrile

  • Molecular FormulaC15H10N2
  • Average mass218.253 Da
  • Monoisotopic mass218.084396 Da
  • ChemSpider ID9021772

More details:

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

1H-Indole-5-carbonitrile, 2-phenyl- [ACD/Index Name]
2-Phenyl-1H-indol-5-carbonitril [German] [ACD/IUPAC Name]
2-Phenyl-1H-indole-5-carbonitrile [ACD/IUPAC Name]
2-Phényl-1H-indole-5-carbonitrile [French] [ACD/IUPAC Name]
96887-11-5 [RN]
1260785-92-9 [RN]
1H-INDOLE-5-CARBONITRILE,2-PHENYL-
MFCD05223935

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

Density: 1.3±0.1 g/cm3
Boiling Point: 467.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.0±3.0 kJ/mol
Flash Point: 148.7±8.3 °C
Index of Refraction: 1.705
Molar Refractivity: 67.5±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.89
ACD/LogD (pH 5.5): 4.20
ACD/BCF (pH 5.5): 911.69
ACD/KOC (pH 5.5): 4573.62
ACD/LogD (pH 7.4): 4.20
ACD/BCF (pH 7.4): 911.69
ACD/KOC (pH 7.4): 4573.62
Polar Surface Area: 40 Å2
Polarizability: 26.8±0.5 10-24cm3
Surface Tension: 64.0±5.0 dyne/cm
Molar Volume: 173.7±5.0 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) =  3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-007  (Modified Grain method)
    Subcooled liquid VP: 3.72E-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):  25.51
       log Kow used: 3.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.166 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.57E-010  atm-m3/mole
   Group Method:   1.31E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.959E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.37  (KowWin est)
  Log Kaw used:  -7.571  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.941
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0787
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6565  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4725  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2084
   Biowin6 (MITI Non-Linear Model):   0.0787
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1954
 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):  0.000496 Pa (3.72E-006 mm Hg)
  Log Koa (Koawin est  ): 10.941
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00605 
       Octanol/air (Koa) model:  0.0214 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.179 
       Mackay model           :  0.326 
       Octanol/air (Koa) model:  0.632 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.4699 E-12 cm3/molecule-sec
      Half-Life =     0.363 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.355 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.253 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.232E+004
      Log Koc:  4.349 

 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 = 1.892 (BCF = 77.92)
       log Kow used: 3.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.603E+005  hours   (2.751E+004 days)
    Half-Life from Model Lake : 7.203E+006  hours   (3.001E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              10.40  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.23  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       0.0119          8.71         1000       
   Water     12              900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.643           8.1e+003     0          
     Persistence Time: 1.78e+003 hr

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