ChemSpider 2D Image | Methyl 18-hydroxy-11-methoxy-14,15-dihydro-14,17-epoxyeburnamenine-14-carboxylate | C22H26N2O5

Methyl 18-hydroxy-11-methoxy-14,15-dihydro-14,17-epoxyeburnamenine-14-carboxylate

  • Molecular FormulaC22H26N2O5
  • Average mass398.452 Da
  • Monoisotopic mass398.184174 Da
  • ChemSpider ID263189

More details:






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

18-Hydroxy-11-méthoxy-14,15-dihydro-14,17-époxyeburnamenine-14-carboxylate de méthyle [French] [ACD/IUPAC Name]
Eburnamenine-14-carboxylic acid, 14,17-epoxy-14,15-dihydro-18-hydroxy-11-methoxy-, methyl ester [ACD/Index Name]
Methyl 18-hydroxy-11-methoxy-14,15-dihydro-14,17-epoxyeburnamenine-14-carboxylate [ACD/IUPAC Name]
Methyl-18-hydroxy-11-methoxy-14,15-dihydro-14,17-epoxyeburnamenin-14-carboxylat [German] [ACD/IUPAC Name]
vincarodine

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

NSC169705 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 580.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.4±3.0 kJ/mol
Flash Point: 305.0±30.1 °C
Index of Refraction: 1.725
Molar Refractivity: 102.9±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.02
ACD/LogD (pH 5.5): 2.70
ACD/BCF (pH 5.5): 42.68
ACD/KOC (pH 5.5): 301.50
ACD/LogD (pH 7.4): 3.48
ACD/BCF (pH 7.4): 256.00
ACD/KOC (pH 7.4): 1808.25
Polar Surface Area: 73 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 59.3±7.0 dyne/cm
Molar Volume: 259.2±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) =  1.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.72E-013  (Modified Grain method)
    Subcooled liquid VP: 1.06E-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):  1094
       log Kow used: 1.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  421.93 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 :   9.55E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.658E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.71  (KowWin est)
  Log Kaw used:  -17.408  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.118
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1569
   Biowin2 (Non-Linear Model)     :   0.0235
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7981  (months      )
   Biowin4 (Primary Survey Model) :   3.0352  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3726
   Biowin6 (MITI Non-Linear Model):   0.0513
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5507
 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):  1.41E-008 Pa (1.06E-010 mm Hg)
  Log Koa (Koawin est  ): 19.118
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  212 
       Octanol/air (Koa) model:  3.22E+006 
   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 = 277.5161 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.750 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  912.9
      Log Koc:  2.960 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.838E-004  L/mol-sec
  Kb Half-Life at pH 8:      77.391  years  
  Kb Half-Life at pH 7:     773.912  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.620 (BCF = 4.173)
       log Kow used: 1.71 (estimated)

 Volatilization from Water:
    Henry LC:  9.55E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.224E+016  hours   (5.099E+014 days)
    Half-Life from Model Lake : 1.335E+017  hours   (5.563E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       9.44e-009       0.925        1000       
   Water     29.8            1.44e+003    1000       
   Soil      70.1            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.64e+003 hr




                    

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