ChemSpider 2D Image | Methyl (3alpha,14alpha,16alpha)-14,15-dihydroeburnamenine-14-carboxylate | C21H26N2O2

Methyl (3α,14α,16α)-14,15-dihydroeburnamenine-14-carboxylate

  • Molecular FormulaC21H26N2O2
  • Average mass338.443 Da
  • Monoisotopic mass338.199432 Da
  • ChemSpider ID182108
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(3α,14α,16α)-14,15-Dihydroeburnamenine-14-carboxylate de méthyle [French] [ACD/IUPAC Name]
Eburnamenine-14-carboxylic acid, 14,15-dihydro-, methyl ester, (3α,14α,16α)-
Eburnamenine-14-carboxylic acid, 14,15-dihydro-, methyl ester, (3α,14α,16α)- [ACD/Index Name]
Methyl (3α,14α,16α)-14,15-dihydroeburnamenine-14-carboxylate [ACD/IUPAC Name]
Methyl-(3α,14α,16α)-14,15-dihydroeburnamenin-14-carboxylat [German] [ACD/IUPAC Name]
21019-23-8 [RN]
Deoxyvincamine
Desoxyvincamine
Eburnamenine-14-carboxylic acid, 14,15-dihydro-, methyl ester, (3-α,14-α,16-α)-
Methyl (3-α,14-α,16-α)-14,15-dihydroeburnamenine-14-carboxylate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 486.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.2±3.0 kJ/mol
Flash Point: 248.0±28.7 °C
Index of Refraction: 1.678
Molar Refractivity: 96.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.00
ACD/LogD (pH 5.5): 1.41
ACD/BCF (pH 5.5): 1.47
ACD/KOC (pH 5.5): 7.30
ACD/LogD (pH 7.4): 2.98
ACD/BCF (pH 7.4): 54.87
ACD/KOC (pH 7.4): 273.14
Polar Surface Area: 34 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 50.2±7.0 dyne/cm
Molar Volume: 257.0±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) =  3.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.7E-008  (Modified Grain method)
    Subcooled liquid VP: 2.77E-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):  34.67
       log Kow used: 3.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43.867 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 :   8.28E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.890E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.90  (KowWin est)
  Log Kaw used:  -7.470  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.370
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1661
   Biowin2 (Non-Linear Model)     :   0.0201
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8697  (months      )
   Biowin4 (Primary Survey Model) :   2.8590  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1733
   Biowin6 (MITI Non-Linear Model):   0.0185
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6321
 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):  0.000369 Pa (2.77E-006 mm Hg)
  Log Koa (Koawin est  ): 11.370
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00812 
       Octanol/air (Koa) model:  0.0575 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.227 
       Mackay model           :  0.394 
       Octanol/air (Koa) model:  0.822 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 141.0343 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.910 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): 0.31 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.681E+004
      Log Koc:  4.225 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.440E-005  L/mol-sec
  Kb Half-Life at pH 8:     638.399  years  
  Kb Half-Life at pH 7:    6383.988  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.302 (BCF = 200.5)
       log Kow used: 3.90 (estimated)

 Volatilization from Water:
    Henry LC:  8.28E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.301E+006  hours   (5.42E+004 days)
    Half-Life from Model Lake : 1.419E+007  hours   (5.913E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              25.72  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.43  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       0.00316         0.265        1000       
   Water     10.7            1.44e+003    1000       
   Soil      86.8            2.88e+003    1000       
   Sediment  2.51            1.3e+004     0          
     Persistence Time: 2.21e+003 hr




                    

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