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ChemSpider 2D Image | 5-Phenyl-1H-indole | C14H11N

5-Phenyl-1H-indole

  • Molecular FormulaC14H11N
  • Average mass193.244 Da
  • Monoisotopic mass193.089142 Da
  • ChemSpider ID9633051

More details:

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

1H-Indole, 5-phenyl- [ACD/Index Name]
5-Phenyl-1H-indol [German] [ACD/IUPAC Name]
5-Phenyl-1H-indole [ACD/IUPAC Name]
5-Phényl-1H-indole [French] [ACD/IUPAC Name]
66616-72-6 [RN]
MFCD06801971 [MDL number]
[66616-72-6] [RN]
5-PHENYL-1 H-IMIDAZOLE
5-Phenyl-1H-indole;
5-PHENYL-1H-INDOLE|5-PHENYL-1H-INDOLE
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 392.5±11.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 61.7±3.0 kJ/mol
    Flash Point: 176.6±11.9 °C
    Index of Refraction: 1.679
    Molar Refractivity: 63.1±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.90
    ACD/LogD (pH 5.5): 4.19
    ACD/BCF (pH 5.5): 899.14
    ACD/KOC (pH 5.5): 4528.45
    ACD/LogD (pH 7.4): 4.19
    ACD/BCF (pH 7.4): 899.14
    ACD/KOC (pH 7.4): 4528.45
    Polar Surface Area: 16 Å2
    Polarizability: 25.0±0.5 10-24cm3
    Surface Tension: 49.8±3.0 dyne/cm
    Molar Volume: 167.2±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) =  3.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.31E-006  (Modified Grain method)
    Subcooled liquid VP: 5.05E-005 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):  25.94
       log Kow used: 3.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4945 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.80E-008  atm-m3/mole
   Group Method:   1.58E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.185E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.82  (KowWin est)
  Log Kaw used:  -5.556  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.376
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7836
   Biowin2 (Non-Linear Model)     :   0.8873
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7941  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5738  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2194
   Biowin6 (MITI Non-Linear Model):   0.1357
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1000
 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):  0.00673 Pa (5.05E-005 mm Hg)
  Log Koa (Koawin est  ): 9.376
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000446 
       Octanol/air (Koa) model:  0.000583 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0158 
       Mackay model           :  0.0344 
       Octanol/air (Koa) model:  0.0446 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.3873 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.631 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0251 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.763E+004
      Log Koc:  4.576 

 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 = 2.240 (BCF = 174)
       log Kow used: 3.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       5153  hours   (214.7 days)
    Half-Life from Model Lake : 5.633E+004  hours   (2347 days)

 Removal In Wastewater Treatment:
    Total removal:              22.58  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.31  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.121           1.26         1000       
   Water     23.8            360          1000       
   Soil      74              720          1000       
   Sediment  2.06            3.24e+003    0          
     Persistence Time: 478 hr

    Click to predict properties on the Chemicalize site


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