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ChemSpider 2D Image | (-)-Vindoline | C25H32N2O6


  • Molecular FormulaC25H32N2O6
  • Average mass456.531 Da
  • Monoisotopic mass456.226044 Da
  • ChemSpider ID228680
  • defined stereocentres - 6 of 6 defined stereocentres

More details:

Featured data source

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

(2b,3b,4b,5a,12b,19a)-4-(Acetyloxy)-6,7-didehydro-3-hydroxy-16-methoxy-1-methylaspidospermidine-3-carboxylic Acid Methyl Ester
(2β,4β,5α,12β,19α)-4-Acétoxy-3-hydroxy-16-méthoxy-1-méthyl-6,7-didéhydroaspidospermidine-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
2182-14-1 [RN]
218-558-0 [EINECS]
Aspidospermidine-3-carboxylic acid, 4-(acetyloxy)-6,7-didehydro-3-hydroxy-16-methoxy-1-methyl-, methyl ester, (2β,4β,5α,12β,19α)- [ACD/Index Name]
methyl (2β,3β,4β,5α,12β,19α)-4-(acetyloxy)-3-hydroxy-16-methoxy-1-methyl-6,7-didehydroaspidospermidine-3-carboxylate
Methyl (2β,4β,5α,12β,19α)-4-acetoxy-3-hydroxy-16-methoxy-1-methyl-6,7-didehydroaspidospermidine-3-carboxylate [ACD/IUPAC Name]
Methyl-(2β,4β,5α,12β,19α)-4-acetoxy-3-hydroxy-16-methoxy-1-methyl-6,7-didehydroaspidospermidin-3-carboxylat [German] [ACD/IUPAC Name]
Vindoline [Wiki]

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

NCI60_042033 [DBID]
NSC91994 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 569.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.9±3.0 kJ/mol
Flash Point: 298.4±30.1 °C
Index of Refraction: 1.626
Molar Refractivity: 121.2±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.20
ACD/LogD (pH 5.5): 2.02
ACD/BCF (pH 5.5): 16.86
ACD/KOC (pH 5.5): 214.25
ACD/LogD (pH 7.4): 2.32
ACD/BCF (pH 7.4): 34.16
ACD/KOC (pH 7.4): 434.17
Polar Surface Area: 89 Å2
Polarizability: 48.0±0.5 10-24cm3
Surface Tension: 60.4±5.0 dyne/cm
Molar Volume: 342.4±5.0 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) =  1.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-012  (Modified Grain method)
    Subcooled liquid VP: 1.69E-010 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):  336.5
       log Kow used: 1.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  467.52 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.999E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.89  (KowWin est)
  Log Kaw used:  -13.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.261
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0482
   Biowin2 (Non-Linear Model)     :   0.0640
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2666  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6878  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4548
   Biowin6 (MITI Non-Linear Model):   0.0252
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8415
 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):  2.25E-008 Pa (1.69E-010 mm Hg)
  Log Koa (Koawin est  ): 15.261
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  133 
       Octanol/air (Koa) model:  448 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 368.5861 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.894 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  25.49
      Log Koc:  1.406 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.225E-002  L/mol-sec
  Kb Half-Life at pH 8:     189.851  days   
  Kb Half-Life at pH 7:       5.198  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.754 (BCF = 5.678)
       log Kow used: 1.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.203E+012  hours   (5.012E+010 days)
    Half-Life from Model Lake : 1.312E+013  hours   (5.468E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.06  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       3.81e-005       0.677        1000       
   Water     26.4            4.32e+003    1000       
   Soil      73.5            8.64e+003    1000       
   Sediment  0.0946          3.89e+004    0          
     Persistence Time: 2.73e+003 hr


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