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ChemSpider 2D Image | 2-Phenyl-1H-indol-3-amine | C14H12N2

2-Phenyl-1H-indol-3-amine

  • Molecular FormulaC14H12N2
  • Average mass208.258 Da
  • Monoisotopic mass208.100052 Da
  • ChemSpider ID2030686

More details:

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

1H-Indol-3-amine, 2-phenyl- [ACD/Index Name]
23041-45-4 [RN]
2-Phenyl-1H-indol-3-amin [German] [ACD/IUPAC Name]
2-Phenyl-1H-indol-3-amine [ACD/IUPAC Name]
2-Phényl-1H-indol-3-amine [French] [ACD/IUPAC Name]
2-phenyl-1H-indol-3-amine (en)
2-Phenyl-1H-indol-3-ylamine
2-phenylindole-3-ylamine
2-phenylindole-nitrogen
3-Amino-2-Phenylindole
More...

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

ZINC03844886 [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: 437.9±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.5±3.0 kJ/mol
    Flash Point: 248.8±10.4 °C
    Index of Refraction: 1.726
    Molar Refractivity: 67.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 3
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.38
    ACD/LogD (pH 5.5): 3.04
    ACD/BCF (pH 5.5): 110.43
    ACD/KOC (pH 5.5): 921.24
    ACD/LogD (pH 7.4): 3.17
    ACD/BCF (pH 7.4): 151.57
    ACD/KOC (pH 7.4): 1264.47
    Polar Surface Area: 42 Å2
    Polarizability: 26.7±0.5 10-24cm3
    Surface Tension: 59.2±3.0 dyne/cm
    Molar Volume: 169.4±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) =  2.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.21E-007  (Modified Grain method)
    Subcooled liquid VP: 4.72E-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):  131.9
       log Kow used: 2.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44.328 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.40E-011  atm-m3/mole
   Group Method:   6.43E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.591E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.90  (KowWin est)
  Log Kaw used:  -9.008  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.908
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5427
   Biowin2 (Non-Linear Model)     :   0.4859
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6260  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4438  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0088
   Biowin6 (MITI Non-Linear Model):   0.0258
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0824
 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):  0.000629 Pa (4.72E-006 mm Hg)
  Log Koa (Koawin est  ): 11.908
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00477 
       Octanol/air (Koa) model:  0.199 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.147 
       Mackay model           :  0.276 
       Octanol/air (Koa) model:  0.941 

 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): 0.211 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.351E+004
      Log Koc:  4.803 

 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 = 1.534 (BCF = 34.23)
       log Kow used: 2.90 (estimated)

 Volatilization from Water:
    Henry LC:  6.43E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.314E+007  hours   (5.475E+005 days)
    Half-Life from Model Lake : 1.433E+008  hours   (5.973E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.92  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.81  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       0.000597        1.26         1000       
   Water     13.3            900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  0.244           8.1e+003     0          
     Persistence Time: 1.75e+003 hr

    Click to predict properties on the Chemicalize site


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