ChemSpider 2D Image | 2-Heptyl-8-methoxy-5-[2-(6-methyl-3-pyridinyl)ethyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole | C27H37N3O

2-Heptyl-8-methoxy-5-[2-(6-methyl-3-pyridinyl)ethyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

  • Molecular FormulaC27H37N3O
  • Average mass419.602 Da
  • Monoisotopic mass419.293671 Da
  • ChemSpider ID181904

More details:

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

1H-Pyrido[4,3-b]indole, 2-heptyl-2,3,4,5-tetrahydro-8-methoxy-5-[2-(6-methyl-3-pyridinyl)ethyl]- [ACD/Index Name]
2-Heptyl-8-methoxy-5-[2-(6-methyl-3-pyridinyl)ethyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol [German] [ACD/IUPAC Name]
2-Heptyl-8-methoxy-5-[2-(6-methyl-3-pyridinyl)ethyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole [ACD/IUPAC Name]
2-Heptyl-8-méthoxy-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-heptyl-8-methoxy-5-(2-(6-methyl-3-pyridyl)ethyl)-
2,3,4,5-Tetrahydro-2-heptyl-8-methoxy-5-(2-(6-methyl-3-pyridyl)ethyl)-1H-pyrido(4,3-b)indole
20771-50-0 [RN]
2-heptyl-8-methoxy-5-[2-(6-methylpyridin-3-yl)ethyl]-2,3,4,5-tetrahydro-1h-pyrido[4,3-b]indole
5-(2-{2-HEPTYL-8-METHOXY-1H,3H,4H-PYRIDO[4,3-B]INDOL-5-YL}ETHYL)-2-METHYLPYRIDINE
5-23-12-00045 [Beilstein]

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

BRN 0723277 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 581.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.9±3.0 kJ/mol
Flash Point: 305.3±30.1 °C
Index of Refraction: 1.586
Molar Refractivity: 128.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 6.61
ACD/LogD (pH 5.5): 3.94
ACD/BCF (pH 5.5): 81.99
ACD/KOC (pH 5.5): 80.00
ACD/LogD (pH 7.4): 5.87
ACD/BCF (pH 7.4): 7006.95
ACD/KOC (pH 7.4): 6837.08
Polar Surface Area: 30 Å2
Polarizability: 51.0±0.5 10-24cm3
Surface Tension: 39.8±7.0 dyne/cm
Molar Volume: 383.0±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) =  6.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.8E-011  (Modified Grain method)
    Subcooled liquid VP: 4.18E-009 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):  0.9583
       log Kow used: 6.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.027483 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.52E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.613E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.66  (KowWin est)
  Log Kaw used:  -10.987  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.647
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5923
   Biowin2 (Non-Linear Model)     :   0.2714
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8186  (months      )
   Biowin4 (Primary Survey Model) :   3.0762  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1692
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0299
 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):  5.57E-007 Pa (4.18E-009 mm Hg)
  Log Koa (Koawin est  ): 17.647
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.38 
       Octanol/air (Koa) model:  1.09E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 308.6114 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.954 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.836E+007
      Log Koc:  7.685 

 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 = 2.931 (BCF = 852.7)
       log Kow used: 6.66 (estimated)

 Volatilization from Water:
    Henry LC:  2.52E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.759E+009  hours   (1.983E+008 days)
    Half-Life from Model Lake : 5.192E+010  hours   (2.163E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.62  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.84  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       0.000181        0.832        1000       
   Water     1.47            1.44e+003    1000       
   Soil      43.9            2.88e+003    1000       
   Sediment  54.6            1.3e+004     0          
     Persistence Time: 5.92e+003 hr

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