ChemSpider 2D Image | 9-(2-(2-Methyl-5-pyridyl)ethyl)-3-methyl-1,2,3,4-tetrahydro-.gamma.-carboline | C20H23N3

9-(2-(2-Methyl-5-pyridyl)ethyl)-3-methyl-1,2,3,4-tetrahydro-γ-carboline

  • Molecular FormulaC20H23N3
  • Average mass305.417 Da
  • Monoisotopic mass305.189209 Da
  • ChemSpider ID656526

More details:

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

1H-Pyrido(4,3-b)indole, 2,3,4,5-tetrahydro-2-methyl-5-(2-(6-methyl-3-pyridyl)ethyl)-
1H-Pyrido[4,3-b]indole, 2,3,4,5-tetrahydro-2-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]- [ACD/Index Name]
2,3,4,5-Tetrahydro-2-methyl-5-(2-(6-methyl-3-pyridyl)ethyl)-1H-pyrido(4,3-b)indole
2-Methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol [German] [ACD/IUPAC Name]
2-Methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole [ACD/IUPAC Name]
2-Méthyl-5-[2-(6-méthyl-3-pyridinyl)éthyl]-2,3,4,5-tétrahydro-1H-pyrido[4,3-b]indole [French] [ACD/IUPAC Name]
9-(2-(2-Methyl-5-pyridyl)ethyl)-3-methyl-1,2,3,4-tetrahydro-γ-carboline
2,3,4,5-TETRAHYDRO-2-METHYL-5-[2-(6-METHYL-3-PYRIDYL)ETHYL]-1H-PYRIDO[4,3-B]INDOLE
20674-91-3 [RN]
2-methyl-5-[2-(6-methylpyridin-3-yl)ethyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01668367 [DBID]
CBDivE_013348 [DBID]
MLS000107606 [DBID]
SMR000103573 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 490.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.8±3.0 kJ/mol
Flash Point: 250.7±28.7 °C
Index of Refraction: 1.637
Molar Refractivity: 95.1±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.50
ACD/LogD (pH 5.5): 0.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 2.20
ACD/BCF (pH 7.4): 11.20
ACD/KOC (pH 7.4): 66.61
Polar Surface Area: 21 Å2
Polarizability: 37.7±0.5 10-24cm3
Surface Tension: 43.4±7.0 dyne/cm
Molar Volume: 265.0±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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.03E-008  (Modified Grain method)
    Subcooled liquid VP: 9.28E-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):  1821
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  70.896 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.79E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.480E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -10.497  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.137
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4063
   Biowin2 (Non-Linear Model)     :   0.0305
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8307  (months      )
   Biowin4 (Primary Survey Model) :   2.8948  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3134
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0620
 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):  0.000124 Pa (9.28E-007 mm Hg)
  Log Koa (Koawin est  ): 14.137
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0242 
       Octanol/air (Koa) model:  33.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.467 
       Mackay model           :  0.66 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 291.3943 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.428 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.563 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.648E+006
      Log Koc:  6.217 

 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 = 2.100 (BCF = 125.8)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  7.79E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.314E+009  hours   (5.473E+007 days)
    Half-Life from Model Lake : 1.433E+010  hours   (5.97E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              16.63  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  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       8.13e-006       0.881        1000       
   Water     8.97            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.1             1.3e+004     0          
     Persistence Time: 2.86e+003 hr

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