ChemSpider 2D Image | 2-Cyclohexyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole | C25H31N3

2-Cyclohexyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

  • Molecular FormulaC25H31N3
  • Average mass373.534 Da
  • Monoisotopic mass373.251801 Da
  • ChemSpider ID181859

More details:

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

1H-Pyrido[4,3-b]indole, 2-cyclohexyl-2,3,4,5-tetrahydro-5-[2-(6-methyl-3-pyridinyl)ethyl]- [ACD/Index Name]
2-Cyclohexyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol [German] [ACD/IUPAC Name]
2-Cyclohexyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole [ACD/IUPAC Name]
2-Cyclohexyl-5-[2-(6-méthyl-3-pyridinyl)éthyl]-2,3,4,5-tétrahydro-1H-pyrido[4,3-b]indole [French] [ACD/IUPAC Name]
1H-Pyrido(4,3-b)indole, 2,3,4,5-tetrahydro-2-cyclohexyl-5-(2-(6-methyl-3-pyridyl)ethyl)-
2,3,4,5-Tetrahydro-2-cyclohexyl-5-(2-(6-methyl-3-pyridyl)ethyl)-1H-pyrido(4,3-b)indole
2,3,4,5-TETRAHYDRO-2-CYCLOHEXYL-5-[2-(6-METHYL-3-PYRIDYL)ETHYL]-1H-PYRIDO[4,3-B]INDOLE
20675-03-0 [RN]
2-cyclohexyl-5-[2-(6-methylpyridin-3-yl)ethyl]-2,3,4,5-tetrahydro-1h-pyrido[4,3-b]indole
9-(2-(2-Methyl-5-pyridyl)ethyl)-3-cyclohexyl-1,2,3,4-tetrahydro-γ-carboline

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

BRN 0940021 [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: 557.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.9±3.0 kJ/mol
Flash Point: 290.9±30.1 °C
Index of Refraction: 1.649
Molar Refractivity: 115.8±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.56
ACD/LogD (pH 5.5): 1.90
ACD/BCF (pH 5.5): 2.23
ACD/KOC (pH 5.5): 5.88
ACD/LogD (pH 7.4): 3.69
ACD/BCF (pH 7.4): 139.71
ACD/KOC (pH 7.4): 367.74
Polar Surface Area: 21 Å2
Polarizability: 45.9±0.5 10-24cm3
Surface Tension: 45.7±7.0 dyne/cm
Molar Volume: 317.7±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) =  5.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.4E-010  (Modified Grain method)
    Subcooled liquid VP: 2.44E-008 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):  8.197
       log Kow used: 5.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.193 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.439E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.91  (KowWin est)
  Log Kaw used:  -10.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.146
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3739
   Biowin2 (Non-Linear Model)     :   0.0118
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6802  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7965  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4054
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5430
 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):  3.25E-006 Pa (2.44E-008 mm Hg)
  Log Koa (Koawin est  ): 16.146
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.922 
       Octanol/air (Koa) model:  3.44E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.971 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 324.4904 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.733 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.706E+006
      Log Koc:  6.887 

 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 = 3.847 (BCF = 7035)
       log Kow used: 5.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.969E+008  hours   (3.32E+007 days)
    Half-Life from Model Lake : 8.693E+009  hours   (3.622E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              91.73  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.96  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       7.82e-005       0.791        1000       
   Water     1.32            4.32e+003    1000       
   Soil      61.9            8.64e+003    1000       
   Sediment  36.8            3.89e+004    0          
     Persistence Time: 1.26e+004 hr

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