ChemSpider 2D Image | 2-(4,7-Dimethoxy-1H-indol-3-yl)ethanamine | C12H16N2O2

2-(4,7-Dimethoxy-1H-indol-3-yl)ethanamine

  • Molecular FormulaC12H16N2O2
  • Average mass220.268 Da
  • Monoisotopic mass220.121185 Da
  • ChemSpider ID9840452

More details:






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

1H-Indole-3-ethanamine, 4,7-dimethoxy- [ACD/Index Name]
2-(4,7-Dimethoxy-1H-indol-3-yl)-eth; ylamine
2-(4,7-Dimethoxy-1H-indol-3-yl)ethanamin [German] [ACD/IUPAC Name]
2-(4,7-Dimethoxy-1H-indol-3-yl)ethanamine [ACD/IUPAC Name]
2-(4,7-Diméthoxy-1H-indol-3-yl)éthanamine [French] [ACD/IUPAC Name]
2-(4,7-Dimethoxy-1H-indol-3-yl)-eth
2-(4,7-Dimethoxy-1H-indol-3-yl)ethan-1-amine
2-(4,7-dimethoxy-1h-indol-3-yl)ethylamine
2-(4,7-DIMETHOXY-1H-INDOL-3-YL)-ETHYLAMINE
91557-43-6 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 422.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.6±3.0 kJ/mol
Flash Point: 209.1±27.3 °C
Index of Refraction: 1.614
Molar Refractivity: 65.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.26
ACD/LogD (pH 5.5): -1.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.79
Polar Surface Area: 60 Å2
Polarizability: 25.8±0.5 10-24cm3
Surface Tension: 47.7±3.0 dyne/cm
Molar Volume: 186.4±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) =  1.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  370.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.58E-006  (Modified Grain method)
    Subcooled liquid VP: 4.27E-005 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):  2.108e+004
       log Kow used: 1.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1138.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.67E-013  atm-m3/mole
   Group Method:   4.45E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.922E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.43  (KowWin est)
  Log Kaw used:  -10.719  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.149
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1150
   Biowin2 (Non-Linear Model)     :   0.9977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5457  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6589  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4998
   Biowin6 (MITI Non-Linear Model):   0.3168
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8282
 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):  0.00569 Pa (4.27E-005 mm Hg)
  Log Koa (Koawin est  ): 12.149
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000527 
       Octanol/air (Koa) model:  0.346 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0187 
       Mackay model           :  0.0404 
       Octanol/air (Koa) model:  0.965 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 234.4921 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.547 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0296 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2328
      Log Koc:  3.367 

 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 = 0.399 (BCF = 2.509)
       log Kow used: 1.43 (estimated)

 Volatilization from Water:
    Henry LC:  4.45E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.953E+007  hours   (8.136E+005 days)
    Half-Life from Model Lake :  2.13E+008  hours   (8.876E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       0.000529        1.09         1000       
   Water     34.3            900          1000       
   Soil      65.6            1.8e+003     1000       
   Sediment  0.0835          8.1e+003     0          
     Persistence Time: 1.16e+003 hr




                    

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