ChemSpider 2D Image | 2-Phenyl-2-(2-phenyl-1H-indol-3-yl)ethanamine | C22H20N2

2-Phenyl-2-(2-phenyl-1H-indol-3-yl)ethanamine

  • Molecular FormulaC22H20N2
  • Average mass312.408 Da
  • Monoisotopic mass312.162659 Da
  • ChemSpider ID4198436

More details:

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

1H-Indole-3-ethanamine, β,2-diphenyl- [ACD/Index Name]
2-Phenyl-2-(2-phenyl-1H-indol-3-yl)ethanamin [German] [ACD/IUPAC Name]
2-Phenyl-2-(2-phenyl-1H-indol-3-yl)ethanamine [ACD/IUPAC Name]
2-Phényl-2-(2-phényl-1H-indol-3-yl)éthanamine [French] [ACD/IUPAC Name]
2-Phenyl-2-(2-phenyl-1H-indol-3-yl)-ethylamine
102441-39-4 [RN]
2-phenyl-2-(2-phenyl-1H-indol-3-yl)ethan-1-amine
MFCD03988751

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

Density: 1.2±0.1 g/cm3
Boiling Point: 542.7±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.1±3.0 kJ/mol
Flash Point: 315.8±14.0 °C
Index of Refraction: 1.676
Molar Refractivity: 100.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.46
ACD/LogD (pH 5.5): 2.23
ACD/BCF (pH 5.5): 5.62
ACD/KOC (pH 5.5): 16.93
ACD/LogD (pH 7.4): 3.49
ACD/BCF (pH 7.4): 102.59
ACD/KOC (pH 7.4): 308.89
Polar Surface Area: 42 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 53.3±3.0 dyne/cm
Molar Volume: 267.5±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) =  5.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.15E-010  (Modified Grain method)
    Subcooled liquid VP: 2.97E-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):  5.455
       log Kow used: 5.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16932 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.28E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.374E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.02  (KowWin est)
  Log Kaw used:  -10.470  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.490
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0635
   Biowin2 (Non-Linear Model)     :   0.9793
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5024  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3815  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0293
   Biowin6 (MITI Non-Linear Model):   0.0121
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0583
 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):  3.96E-006 Pa (2.97E-008 mm Hg)
  Log Koa (Koawin est  ): 15.490
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.758 
       Octanol/air (Koa) model:  759 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.965 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 242.0835 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.530 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.974 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.557E+006
      Log Koc:  6.817 

 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 = 3.166 (BCF = 1465)
       log Kow used: 5.02 (estimated)

 Volatilization from Water:
    Henry LC:  8.28E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.25E+009  hours   (5.208E+007 days)
    Half-Life from Model Lake : 1.363E+010  hours   (5.681E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              78.33  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.64  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       0.000211        1.06         1000       
   Water     8.06            900          1000       
   Soil      72.7            1.8e+003     1000       
   Sediment  19.3            8.1e+003     0          
     Persistence Time: 2.25e+003 hr

Click to predict properties on the Chemicalize site


Advertisement