ChemSpider 2D Image | Apovincamine | C21H24N2O2

Apovincamine

  • Molecular FormulaC21H24N2O2
  • Average mass336.427 Da
  • Monoisotopic mass336.183777 Da
  • ChemSpider ID64340
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(3a,16a)-Eburnamenine-14-carboxylic Acid Methyl Ester
(3α,16α)-Eburnamenine-14-carboxylate de méthyle [French] [ACD/IUPAC Name]
225-491-0 [EINECS]
4880-92-6 [RN]
504R182ZX7
Apovincamina [Spanish]
Apovincamine [INN] [Wiki]
Apovincaminum [Latin]
Eburnamenine-14-carboxylic acid, methyl ester, (3α,16α)-
Eburnamenine-14-carboxylic acid, methyl ester, (3α,16α)- [ACD/Index Name]
More...

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

5205 [DBID]
C09035 [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: 405.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.7±3.0 kJ/mol
Flash Point: 199.1±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: 4.61
ACD/LogD (pH 5.5): 2.12
ACD/BCF (pH 5.5): 6.88
ACD/KOC (pH 5.5): 31.63
ACD/LogD (pH 7.4): 3.81
ACD/BCF (pH 7.4): 342.24
ACD/KOC (pH 7.4): 1572.47
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) =  3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.89E-008  (Modified Grain method)
    Subcooled liquid VP: 2.22E-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):  42.15
       log Kow used: 3.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58.843 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 :   8.11E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.186E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (KowWin est)
  Log Kaw used:  -7.479  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.289
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1671
   Biowin2 (Non-Linear Model)     :   0.0207
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8742  (months      )
   Biowin4 (Primary Survey Model) :   2.8619  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1533
   Biowin6 (MITI Non-Linear Model):   0.0182
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6250
 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):  0.000296 Pa (2.22E-006 mm Hg)
  Log Koa (Koawin est  ): 11.289
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0101 
       Octanol/air (Koa) model:  0.0478 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.268 
       Mackay model           :  0.448 
       Octanol/air (Koa) model:  0.793 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 150.9908 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.850 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): 0.358 (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 :  2.069E-003  L/mol-sec
  Kb Half-Life at pH 8:      10.614  years  
  Kb Half-Life at pH 7:     106.143  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.236 (BCF = 172.4)
       log Kow used: 3.81 (estimated)

 Volatilization from Water:
    Henry LC:  8.11E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.324E+006  hours   (5.517E+004 days)
    Half-Life from Model Lake : 1.445E+007  hours   (6.019E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              22.20  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    21.94  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       0.00325         0.262        1000       
   Water     10.9            1.44e+003    1000       
   Soil      87              2.88e+003    1000       
   Sediment  2.05            1.3e+004     0          
     Persistence Time: 2.18e+003 hr




                    

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