ChemSpider 2D Image | (+)-Vincamine | C21H26N2O3

(+)-Vincamine

  • Molecular FormulaC21H26N2O3
  • Average mass354.443 Da
  • Monoisotopic mass354.194336 Da
  • ChemSpider ID14635
  • defined stereocentres - 3 of 3 defined stereocentres


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

(+)-Vincamine
(12S,13aS,13bS)-13a-éthyl-12-hydroxy-2,3,5,6,12,13,13a,13b-octahydro-1H-indolo[3,2,1-de]pyrido[3,2,1-ij]-1,5-naphtyridine-12-carboxylate de méthyle
(3a,14b,16a)-14,15-Dihydro-14-hydroxyeburnamenine-14-carboxylic Acid Methyl Ester
(3α,14β,16α)-14-Hydroxy-14,15-dihydroeburnamenine-14-carboxylate de méthyle [French] [ACD/IUPAC Name]
1617-90-9 [RN]
Eburnamenine-14-carboxylic acid, 14,15-dihydro-14-hydroxy-, methyl ester, (3α,14β,16α)-
Eburnamenine-14-carboxylic acid, 14,15-dihydro-14-hydroxy-, methyl ester, (3α,14β,16α)- [ACD/Index Name]
Methyl (12S,13aS,13bS)-13a-ethyl-12-hydroxy-2,3,5,6,12,13,13a,13b-octahydro-1H-indolo[3,2,1-de]pyrido[3,2,1-ij][1,5]naphthyridine-12-carboxylate
Methyl (3α,14β,16α)-14-hydroxy-14,15-dihydroeburnamenine-14-carboxylate [ACD/IUPAC Name]
Methyl-(12S,13aS,13bS)-13a-ethyl-12-hydroxy-2,3,5,6,12,13,13a,13b-octahydro-1H-indolo[3,2,1-de]pyrido[3,2,1-ij]-1,5-naphthyridin-12-carboxylat
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

194719_ALDRICH [DBID]
AIDS011386 [DBID]
AIDS-011386 [DBID]
C09251 [DBID]
HSDB 7150 [DBID]
NSC 91998 [DBID]
NSC91998 [DBID]
Prestwick_495 [DBID]
Prestwick0_000271 [DBID]
Prestwick1_000271 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 508.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.1±3.0 kJ/mol
Flash Point: 261.6±30.1 °C
Index of Refraction: 1.682
Molar Refractivity: 98.3±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.10
ACD/LogD (pH 5.5): 1.00
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.27
ACD/LogD (pH 7.4): 2.71
ACD/BCF (pH 7.4): 44.09
ACD/KOC (pH 7.4): 318.61
Polar Surface Area: 55 Å2
Polarizability: 39.0±0.5 10-24cm3
Surface Tension: 54.3±7.0 dyne/cm
Molar Volume: 259.6±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) =  3.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-010  (Modified Grain method)
    Subcooled liquid VP: 7.11E-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):  133.3
       log Kow used: 3.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1323.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.58E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.863E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.10  (KowWin est)
  Log Kaw used:  -6.977  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.077
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0254
   Biowin2 (Non-Linear Model)     :   0.0029
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6222  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6824  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1809
   Biowin6 (MITI Non-Linear Model):   0.0198
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0057
 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):  9.48E-007 Pa (7.11E-009 mm Hg)
  Log Koa (Koawin est  ): 10.077
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.16 
       Octanol/air (Koa) model:  0.00293 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.19 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.2473 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.935 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  786.1
      Log Koc:  2.895 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.377E-006  L/mol-sec
  Kb Half-Life at pH 8: 1.595E+004  years  
  Kb Half-Life at pH 7: 1.595E+005  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.688 (BCF = 48.74)
       log Kow used: 3.10 (estimated)

 Volatilization from Water:
    Henry LC:  2.58E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.272E+005  hours   (1.78E+004 days)
    Half-Life from Model Lake : 4.661E+006  hours   (1.942E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               6.64  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.50  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       0.00338         0.266        1000       
   Water     9.25            4.32e+003    1000       
   Soil      90.4            8.64e+003    1000       
   Sediment  0.337           3.89e+004    0          
     Persistence Time: 3.72e+003 hr




                    

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