ChemSpider 2D Image | N-(4-Biphenylylmethyl)-2-(1H-indol-3-yl)ethanamine | C23H22N2

N-(4-Biphenylylmethyl)-2-(1H-indol-3-yl)ethanamine

  • Molecular FormulaC23H22N2
  • Average mass326.434 Da
  • Monoisotopic mass326.178314 Da
  • ChemSpider ID3908626

More details:

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

1H-Indole-3-ethanamine, N-([1,1'-biphenyl]-4-ylmethyl)- [ACD/Index Name]
N-(4-Biphenylylmethyl)-2-(1H-indol-3-yl)ethanamin [German] [ACD/IUPAC Name]
N-(4-Biphenylylmethyl)-2-(1H-indol-3-yl)ethanamine [ACD/IUPAC Name]
N-(4-Biphénylylméthyl)-2-(1H-indol-3-yl)éthanamine [French] [ACD/IUPAC Name]
(2-indol-3-ylethyl)[(4-phenylphenyl)methyl]amine
2-(1H-indol-3-yl)-N-[(4-phenylphenyl)methyl]ethanamine
892578-86-8 [RN]
Biphenyl-4-ylmethyl-[2-(1H-indol-3-yl)-ethyl]-amine
N-(biphenyl-4-ylmethyl)-2-(1H-indol-3-yl)ethanamine

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 540.7±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.8±3.0 kJ/mol
    Flash Point: 280.8±26.8 °C
    Index of Refraction: 1.658
    Molar Refractivity: 105.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.26
    ACD/LogD (pH 5.5): 2.52
    ACD/BCF (pH 5.5): 8.83
    ACD/KOC (pH 5.5): 22.06
    ACD/LogD (pH 7.4): 3.19
    ACD/BCF (pH 7.4): 41.13
    ACD/KOC (pH 7.4): 102.74
    Polar Surface Area: 28 Å2
    Polarizability: 41.8±0.5 10-24cm3
    Surface Tension: 50.0±3.0 dyne/cm
    Molar Volume: 286.0±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) =  5.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-010  (Modified Grain method)
    Subcooled liquid VP: 1.7E-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):  3.142
       log Kow used: 5.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.074534 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.242E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.20  (KowWin est)
  Log Kaw used:  -10.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.328
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9287
   Biowin2 (Non-Linear Model)     :   0.8652
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4494  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3564  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1727
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2076
 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):  2.27E-006 Pa (1.7E-008 mm Hg)
  Log Koa (Koawin est  ): 15.328
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32 
       Octanol/air (Koa) model:  522 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 291.0333 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.461 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.284E+006
      Log Koc:  6.968 

 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 = 3.307 (BCF = 2027)
       log Kow used: 5.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.812E+008  hours   (2.422E+007 days)
    Half-Life from Model Lake : 6.341E+009  hours   (2.642E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              83.11  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.40  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       0.000742        0.882        1000       
   Water     7.18            900          1000       
   Soil      67.7            1.8e+003     1000       
   Sediment  25.1            8.1e+003     0          
     Persistence Time: 2.38e+003 hr

    Click to predict properties on the Chemicalize site


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