ChemSpider 2D Image | 1-(1-benzylindol-3-yl)propan-2-amine | C18H20N2

1-(1-benzylindol-3-yl)propan-2-amine

  • Molecular FormulaC18H20N2
  • Average mass264.365 Da
  • Monoisotopic mass264.162659 Da
  • ChemSpider ID2390178

More details:

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

1-(1-Benzyl-1H-indol-3-yl)-2-propanamin [German] [ACD/IUPAC Name]
1-(1-Benzyl-1H-indol-3-yl)-2-propanamine [ACD/IUPAC Name]
1-(1-Benzyl-1H-indol-3-yl)-2-propanamine [French] [ACD/IUPAC Name]
1-(1-benzyl-1H-indol-3-yl)propan-2-amine
1-(1-benzylindol-3-yl)propan-2-amine
1H-Indole-3-ethanamine, α-methyl-1-(phenylmethyl)- [ACD/Index Name]
96062-47-4 [RN]
2-(1-Benzyl-1H-indol-3-yl)-1-methyl-ethylamine

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

BAS 02078452 [DBID]
CBDivE_002686 [DBID]
CBDivE_003062 [DBID]
MFCD06009952 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 452.8±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.2±3.0 kJ/mol
Flash Point: 227.7±25.4 °C
Index of Refraction: 1.602
Molar Refractivity: 83.5±0.5 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.83
ACD/LogD (pH 5.5): 0.67
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.12
ACD/LogD (pH 7.4): 0.84
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.17
Polar Surface Area: 31 Å2
Polarizability: 33.1±0.5 10-24cm3
Surface Tension: 41.7±7.0 dyne/cm
Molar Volume: 243.5±7.0 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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.68E-007  (Modified Grain method)
    Subcooled liquid VP: 7.26E-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):  86.67
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.2633 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.05E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.477E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -7.904  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.844
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9583
   Biowin2 (Non-Linear Model)     :   0.9394
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5865  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4460  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1206
   Biowin6 (MITI Non-Linear Model):   0.0108
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0973
 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):  0.000968 Pa (7.26E-006 mm Hg)
  Log Koa (Koawin est  ): 11.844
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0031 
       Octanol/air (Koa) model:  0.171 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.101 
       Mackay model           :  0.199 
       Octanol/air (Koa) model:  0.932 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 250.2868 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.513 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.15 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.75E+005
      Log Koc:  5.677 

 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 = 2.333 (BCF = 215.2)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  3.05E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.121E+006  hours   (1.3E+005 days)
    Half-Life from Model Lake : 3.405E+007  hours   (1.419E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              27.40  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.10  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       0.00237         1.03         1000       
   Water     11.4            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  2.33            8.1e+003     0          
     Persistence Time: 1.81e+003 hr

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