ChemSpider 2D Image | Methoxymethyl (3alpha,16alpha)-eburnamenine-14-carboxylate | C22H26N2O3

Methoxymethyl (3α,16α)-eburnamenine-14-carboxylate

  • Molecular FormulaC22H26N2O3
  • Average mass366.453 Da
  • Monoisotopic mass366.194336 Da
  • ChemSpider ID151909

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3α,16α)-Eburnamenine-14-carboxylate de méthoxyméthyle [French] [ACD/IUPAC Name]
Eburnamenine-14-carboxylic acid, methoxymethyl ester, (3α,16α)- [ACD/Index Name]
Methoxymethyl (3α,16α)-eburnamenine-14-carboxylate [ACD/IUPAC Name]
Methoxymethyl-(3α,16α)-eburnamenin-14-carboxylat [German] [ACD/IUPAC Name]
1H-Indolo(3,2,1-de)pyrido(3,2,1-ij)(1,5)-naphthyridine-12-carboxylic acid, 13a-ethyl-2,3,5,6,13a,13b-hexahydro-, methoxymethyl ester
78101-34-5 [RN]
Methoxymethyl apovincaminate
METHYLENEMETHOXYAPOVINCAMINATE

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

BRN 5642886 [DBID]
MR 711 [DBID]
MR-711 [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: 431.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.7±3.0 kJ/mol
Flash Point: 214.6±28.7 °C
Index of Refraction: 1.658
Molar Refractivity: 102.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.62
ACD/LogD (pH 5.5): 1.93
ACD/BCF (pH 5.5): 5.15
ACD/KOC (pH 5.5): 26.91
ACD/LogD (pH 7.4): 3.61
ACD/BCF (pH 7.4): 248.18
ACD/KOC (pH 7.4): 1297.86
Polar Surface Area: 44 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 49.6±7.0 dyne/cm
Molar Volume: 279.5±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) =  3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-008  (Modified Grain method)
    Subcooled liquid VP: 5.79E-007 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):  125.1
       log Kow used: 3.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  350.27 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 :   9.50E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.394E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (KowWin est)
  Log Kaw used:  -9.411  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.461
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1945
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7992  (months      )
   Biowin4 (Primary Survey Model) :   2.8088  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1149
   Biowin6 (MITI Non-Linear Model):   0.0106
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8563
 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):  7.72E-005 Pa (5.79E-007 mm Hg)
  Log Koa (Koawin est  ): 12.461
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0389 
       Octanol/air (Koa) model:  0.71 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.584 
       Mackay model           :  0.757 
       Octanol/air (Koa) model:  0.983 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 160.7186 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.799 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): 0.67 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3111
      Log Koc:  3.493 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.955E-002  L/mol-sec
  Kb Half-Life at pH 8:     134.704  days   
  Kb Half-Life at pH 7:       3.688  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.647 (BCF = 44.36)
       log Kow used: 3.05 (estimated)

 Volatilization from Water:
    Henry LC:  9.5E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.18E+008  hours   (4.916E+006 days)
    Half-Life from Model Lake : 1.287E+009  hours   (5.363E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               6.14  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.01  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       0.000138        0.259        1000       
   Water     10.6            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  0.298           1.3e+004     0          
     Persistence Time: 2.67e+003 hr

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