ChemSpider 2D Image | 4-hydroxy MET | C13H18N2O

4-hydroxy MET

  • Molecular FormulaC13H18N2O
  • Average mass218.295 Da
  • Monoisotopic mass218.141907 Da
  • ChemSpider ID10513072

More details:

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

1H-Indol-4-ol, 3-[2-(ethylmethylamino)ethyl]- [ACD/Index Name]
3-(2-(ethyl(methyl)amino)ethyl)-1H-indol-4-ol
3-[2-(ethylmethylamino)ethyl]-1H-Indol-4-ol
3-[2-(Ethyl-methyl-amino)-ethyl]-1H-indol-4-ol
3-{2-[Ethyl(methyl)amino]ethyl}-1H-indol-4-ol [ACD/IUPAC Name]
3-{2-[Ethyl(methyl)amino]ethyl}-1H-indol-4-ol [German] [ACD/IUPAC Name]
3-{2-[Éthyl(méthyl)amino]éthyl}-1H-indol-4-ol [French] [ACD/IUPAC Name]
4-hydroxy MET
4-hydroxy-N-methyl-N-ethyltryptamine
77872-41-4 [RN]
More...

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

6RN01B78NY [DBID]
CCRIS 4693 [DBID]
UNII:6RN01B78NY [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 403.1±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.0±3.0 kJ/mol
Flash Point: 197.6±25.9 °C
Index of Refraction: 1.630
Molar Refractivity: 67.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.86
ACD/LogD (pH 5.5): -0.61
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.10
Polar Surface Area: 39 Å2
Polarizability: 26.8±0.5 10-24cm3
Surface Tension: 51.0±3.0 dyne/cm
Molar Volume: 189.9±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) =  1.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.97E-007  (Modified Grain method)
    Subcooled liquid VP: 8.72E-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):  2.918e+004
       log Kow used: 1.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9550.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.89E-014  atm-m3/mole
   Group Method:   1.77E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.861E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.95  (KowWin est)
  Log Kaw used:  -11.440  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.390
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6088
   Biowin2 (Non-Linear Model)     :   0.3040
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4435  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2159  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1189
   Biowin6 (MITI Non-Linear Model):   0.0535
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7687
 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):  0.00116 Pa (8.72E-006 mm Hg)
  Log Koa (Koawin est  ): 13.390
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00258 
       Octanol/air (Koa) model:  6.03 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0853 
       Mackay model           :  0.171 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 288.0911 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.732 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.128 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.267E+004
      Log Koc:  4.355 

 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 = 0.805 (BCF = 6.378)
       log Kow used: 1.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.887E+009  hours   (2.036E+008 days)
    Half-Life from Model Lake : 5.332E+010  hours   (2.221E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.20  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.11  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       1.92e-006       0.891        1000       
   Water     24              900          1000       
   Soil      76              1.8e+003     1000       
   Sediment  0.0873          8.1e+003     0          
     Persistence Time: 1.4e+003 hr

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