ChemSpider 2D Image | Latrepirdine | C21H25N3

Latrepirdine

  • Molecular FormulaC21H25N3
  • Average mass319.443 Da
  • Monoisotopic mass319.204834 Da
  • ChemSpider ID170644

More details:



Featured data source



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

1H-Pyrido[4,3-b]indole, 2,3,4,5-tetrahydro-2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]- [ACD/Index Name]
2,8-Dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol [German] [ACD/IUPAC Name]
2,8-Dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole [ACD/IUPAC Name]
2,8-Diméthyl-5-[2-(6-méthyl-3-pyridinyl)éthyl]-2,3,4,5-tétrahydro-1H-pyrido[4,3-b]indole [French] [ACD/IUPAC Name]
2,8-Dimethyl-5-[2-(6-methylpyridin-3-yl)ethyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
2,8-Dimethyl-5-[2-(6-methyl-pyridin-3-yl)-ethyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
3613-73-8 [RN]
9-(2-(2-Methyl-5-pyridyl)ethyl)-3,6-dimethyl-1,2,3,4-tetrahydro-γ-carboline
9207
Dimebolin
More...

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

OD9237K1Z6 [DBID]
BRN 0622478 [DBID]
UNII:OD9237K1Z6 [DBID]
UNII-OD9237K1Z6 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 505.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.5±3.0 kJ/mol
Flash Point: 259.7±30.1 °C
Index of Refraction: 1.629
Molar Refractivity: 99.5±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.96
ACD/LogD (pH 5.5): 0.94
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.81
ACD/LogD (pH 7.4): 2.84
ACD/BCF (pH 7.4): 33.85
ACD/KOC (pH 7.4): 145.39
Polar Surface Area: 21 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 41.5±7.0 dyne/cm
Molar Volume: 280.2±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) =  4.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.07E-009  (Modified Grain method)
    Subcooled liquid VP: 4.79E-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):  513.3
       log Kow used: 4.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.119 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.60E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.427E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.18  (KowWin est)
  Log Kaw used:  -10.454  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.634
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4543
   Biowin2 (Non-Linear Model)     :   0.0439
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7249  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8060  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3219
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3383
 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):  6.39E-005 Pa (4.79E-007 mm Hg)
  Log Koa (Koawin est  ): 14.634
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.047 
       Octanol/air (Koa) model:  106 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.629 
       Mackay model           :  0.79 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 291.5303 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.416 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.709 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.668E+006
      Log Koc:  6.426 

 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 = 2.521 (BCF = 331.9)
       log Kow used: 4.18 (estimated)

 Volatilization from Water:
    Henry LC:  8.6E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.217E+009  hours   (5.07E+007 days)
    Half-Life from Model Lake : 1.327E+010  hours   (5.531E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              38.89  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    38.50  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       4.75e-006       0.881        1000       
   Water     3.88            4.32e+003    1000       
   Soil      93.5            8.64e+003    1000       
   Sediment  2.66            3.89e+004    0          
     Persistence Time: 8.26e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form