ChemSpider 2D Image | N-(1H-Indol-3-ylmethyl)-1-phenylethanamine | C17H18N2

N-(1H-Indol-3-ylmethyl)-1-phenylethanamine

  • Molecular FormulaC17H18N2
  • Average mass250.338 Da
  • Monoisotopic mass250.147003 Da
  • ChemSpider ID3388622

More details:






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

1H-Indole-3-methanamine, N-(1-phenylethyl)- [ACD/Index Name]
N-(1H-Indol-3-ylmethyl)-1-phenylethanamin [German] [ACD/IUPAC Name]
N-(1H-Indol-3-ylmethyl)-1-phenylethanamine [ACD/IUPAC Name]
N-(1H-Indol-3-ylméthyl)-1-phényléthanamine [French] [ACD/IUPAC Name]
(1H-indol-3-ylmethyl)(1-phenylethyl)amine
(1H-Indol-3-ylmethyl)-(1-phenyl-ethyl)-amine
[(1H-indol-3-yl)methyl](1-phenylethyl)amine
101574-23-6 [RN]
1H-indole-3-methanamine, N-(1-phenylethyl)
MFCD11108894 [MDL number]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 419.4±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.3±3.0 kJ/mol
    Flash Point: 207.4±23.2 °C
    Index of Refraction: 1.650
    Molar Refractivity: 80.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.69
    ACD/LogD (pH 5.5): 0.46
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.66
    ACD/LogD (pH 7.4): 1.09
    ACD/BCF (pH 7.4): 1.03
    ACD/KOC (pH 7.4): 7.19
    Polar Surface Area: 28 Å2
    Polarizability: 32.0±0.5 10-24cm3
    Surface Tension: 49.0±3.0 dyne/cm
    Molar Volume: 221.5±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) =  3.37
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  402.95  (Adapted Stein & Brown method)
        Melting Pt (deg C):  145.86  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.19E-007  (Modified Grain method)
        Subcooled liquid VP: 7.05E-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):  320
           log Kow used: 3.37 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  25.392 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.37E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.313E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.37  (KowWin est)
      Log Kaw used:  -9.014  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.384
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9103
       Biowin2 (Non-Linear Model)     :   0.9139
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6924  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5347  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0178
       Biowin6 (MITI Non-Linear Model):   0.0259
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2234
     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):  0.00094 Pa (7.05E-006 mm Hg)
      Log Koa (Koawin est  ): 12.384
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00319 
           Octanol/air (Koa) model:  0.594 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.103 
           Mackay model           :  0.203 
           Octanol/air (Koa) model:  0.979 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 294.5214 E-12 cm3/molecule-sec
          Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    26.148 Min
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.153 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2.203E+005
          Log Koc:  5.343 
    
     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 = 77.99)
           log Kow used: 3.37 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.37E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.909E+007  hours   (1.629E+006 days)
        Half-Life from Model Lake : 4.264E+008  hours   (1.777E+007 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       0.0002          0.872        1000       
       Water     11.9            900          1000       
       Soil      87.5            1.8e+003     1000       
       Sediment  0.633           8.1e+003     0          
         Persistence Time: 1.82e+003 hr
    
    
    
    
                        

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