ChemSpider 2D Image | Vinpocetine | C22H26N2O2

Vinpocetine

  • Molecular FormulaC22H26N2O2
  • Average mass350.454 Da
  • Monoisotopic mass350.199432 Da
  • ChemSpider ID5471

More details:

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

Eburnamenine-14-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Eburnamenine-14-carboxylic acid, ethyl ester [ACD/Index Name]
Ethyl eburnamenine-14-carboxylate [ACD/IUPAC Name]
Ethyl-eburnamenin-14-carboxylat [German] [ACD/IUPAC Name]
LSM-1372
Vinpocetine [JAN] [USAN] [Wiki]
[42971-09-5] [RN]
1027512-02-2 [RN]
115986-87-3 [RN]
11a-Ethyl-2,3,4,5,11a,11b-hexahydro-1H-3a,9b-diaza-benzo[cd]fluoranthene-10-carboxylic acid ethyl ester
More...

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

BRN 0900803 [DBID]
D01371 [DBID]
RGH 4405 [DBID]
RGH-4405 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 419.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.3±3.0 kJ/mol
Flash Point: 207.5±28.7 °C
Index of Refraction: 1.666
Molar Refractivity: 101.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.14
ACD/LogD (pH 5.5): 2.36
ACD/BCF (pH 5.5): 10.21
ACD/KOC (pH 5.5): 40.79
ACD/LogD (pH 7.4): 4.06
ACD/BCF (pH 7.4): 513.90
ACD/KOC (pH 7.4): 2054.07
Polar Surface Area: 34 Å2
Polarizability: 40.2±0.5 10-24cm3
Surface Tension: 49.1±7.0 dyne/cm
Molar Volume: 273.1±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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.64E-008  (Modified Grain method)
    Subcooled liquid VP: 1.15E-006 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):  13.21
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.216E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -7.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.655
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1604
   Biowin2 (Non-Linear Model)     :   0.0170
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8432  (months      )
   Biowin4 (Primary Survey Model) :   2.8416  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1610
   Biowin6 (MITI Non-Linear Model):   0.0186
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5990
 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):  0.000153 Pa (1.15E-006 mm Hg)
  Log Koa (Koawin est  ): 11.655
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0196 
       Octanol/air (Koa) model:  0.111 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.414 
       Mackay model           :  0.61 
       Octanol/air (Koa) model:  0.899 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 152.4349 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.842 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.900002 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.563 Min
   Fraction sorbed to airborne particulates (phi): 0.512 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.1E+004
      Log Koc:  4.491 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.954E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.238  years  
  Kb Half-Life at pH 7:     112.381  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.615 (BCF = 411.7)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.015E+006  hours   (4.229E+004 days)
    Half-Life from Model Lake : 1.107E+007  hours   (4.613E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              45.27  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.83  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       0.00409         0.261        1000       
   Water     10.7            1.44e+003    1000       
   Soil      82.7            2.88e+003    1000       
   Sediment  6.59            1.3e+004     0          
     Persistence Time: 2.12e+003 hr

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