ChemSpider 2D Image | 5-MeO-pyr-T | C15H20N2O

5-MeO-pyr-T

  • Molecular FormulaC15H20N2O
  • Average mass244.332 Da
  • Monoisotopic mass244.157562 Da
  • ChemSpider ID16153

More details:






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

1H-Indole, 5-methoxy-3-[2-(1-pyrrolidinyl)ethyl]- [ACD/Index Name]
5-MeO-pyr-T
5-Methoxy-3-[2-(1-pyrrolidinyl)ethyl]-1H-indol [German] [ACD/IUPAC Name]
5-Methoxy-3-[2-(1-pyrrolidinyl)ethyl]-1H-indole [ACD/IUPAC Name]
5-Méthoxy-3-[2-(1-pyrrolidinyl)éthyl]-1H-indole [French] [ACD/IUPAC Name]
5-methoxy-3-[2-(pyrrolidin-1-yl)ethyl]-1h-indole
2426-65-5 [RN]
3949-14-2 [RN]
5-Methoxy-3-(2-pyrrolidinoethyl)indole
Indole, 5-methoxy-3-(2-(1-pyrrolidinyl)ethyl)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0479607 [DBID]
CT 4436 [DBID]
NCIOpen2_005795 [DBID]
NSC93732 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 407.7±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.0±3.0 kJ/mol
Flash Point: 200.3±24.6 °C
Index of Refraction: 1.614
Molar Refractivity: 74.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.55
ACD/LogD (pH 5.5): -0.22
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): 1.70
Polar Surface Area: 28 Å2
Polarizability: 29.6±0.5 10-24cm3
Surface Tension: 48.4±3.0 dyne/cm
Molar Volume: 214.5±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) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  383.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-006  (Modified Grain method)
    Subcooled liquid VP: 2.08E-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):  874.6
       log Kow used: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  127.08 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.96E-011  atm-m3/mole
   Group Method:   1.62E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.404E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (KowWin est)
  Log Kaw used:  -8.917  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.807
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6125
   Biowin2 (Non-Linear Model)     :   0.5353
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2714  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2158  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2015
   Biowin6 (MITI Non-Linear Model):   0.0916
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0979
 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):  0.00277 Pa (2.08E-005 mm Hg)
  Log Koa (Koawin est  ): 11.807
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00108 
       Octanol/air (Koa) model:  0.157 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0376 
       Mackay model           :  0.0796 
       Octanol/air (Koa) model:  0.926 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 294.1467 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.181 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0586 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.095E+004
      Log Koc:  4.321 

 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 = 1.528 (BCF = 33.75)
       log Kow used: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.649E+006  hours   (2.354E+005 days)
    Half-Life from Model Lake : 6.163E+007  hours   (2.568E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.86  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.74  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       0.00127         0.873        1000       
   Water     13.5            900          1000       
   Soil      86.2            1.8e+003     1000       
   Sediment  0.242           8.1e+003     0          
     Persistence Time: 1.72e+003 hr




                    

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