ChemSpider 2D Image | AKOS B023262 | C18H18N2O2

AKOS B023262

  • Molecular FormulaC18H18N2O2
  • Average mass294.348 Da
  • Monoisotopic mass294.136841 Da
  • ChemSpider ID568768

More details:

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

1H-Indole-3-ethanamine, N-(1,3-benzodioxol-5-ylmethyl)- [ACD/Index Name]
51918-89-9 [RN]
AKOS B023262
Benzo[1,3]dioxol-5-ylmethyl-[2-(1H-indol-3-yl)-ethyl]-amine
N-(1,3-Benzodioxol-5-ylmethyl)-2-(1H-indol-3-yl)ethanamin [German] [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-ylmethyl)-2-(1H-indol-3-yl)ethanamine [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-ylméthyl)-2-(1H-indol-3-yl)éthanamine [French] [ACD/IUPAC Name]
N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(1H-indol-3-yl)ethyl]amine
(1,3-benzodioxol-5-ylmethyl)[2-(1H-indol-3-yl)ethyl]amine
(2H-1,3-benzodioxol-5-ylmethyl)[2-(1H-indol-3-yl)ethyl]amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01125528 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 495.1±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.3±3.0 kJ/mol
    Flash Point: 253.2±27.3 °C
    Index of Refraction: 1.673
    Molar Refractivity: 87.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.36
    ACD/LogD (pH 5.5): 0.00
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.82
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 6.24
    Polar Surface Area: 46 Å2
    Polarizability: 34.5±0.5 10-24cm3
    Surface Tension: 59.0±3.0 dyne/cm
    Molar Volume: 231.9±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) =  3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.16E-009  (Modified Grain method)
    Subcooled liquid VP: 3.42E-007 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):  137.9
       log Kow used: 3.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4526 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.75E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.730E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (KowWin est)
  Log Kaw used:  -11.949  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.449
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0797
   Biowin2 (Non-Linear Model)     :   0.9934
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3820  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5520  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2837
   Biowin6 (MITI Non-Linear Model):   0.0968
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3828
 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):  4.56E-005 Pa (3.42E-007 mm Hg)
  Log Koa (Koawin est  ): 15.449
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0658 
       Octanol/air (Koa) model:  690 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.704 
       Mackay model           :  0.84 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 331.9279 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.201 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.772 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.656E+004
      Log Koc:  4.884 

 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 = 1.996 (BCF = 99.15)
       log Kow used: 3.50 (estimated)

 Volatilization from Water:
    Henry LC:  2.75E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.653E+010  hours   (1.522E+009 days)
    Half-Life from Model Lake : 3.985E+011  hours   (1.66E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              13.03  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.85  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       8.79e-007       0.773        1000       
   Water     11.6            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.841           8.1e+003     0          
     Persistence Time: 1.84e+003 hr

    Click to predict properties on the Chemicalize site


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