ChemSpider 2D Image | Vineridine | C22H26N2O5

Vineridine

  • Molecular FormulaC22H26N2O5
  • Average mass398.452 Da
  • Monoisotopic mass398.184174 Da
  • ChemSpider ID172167
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(3β,7α,19α,20α)-11-Méthoxy-19-méthyl-2-oxoformosanan-16-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl (3β,7α,19α,20α)-11-methoxy-19-methyl-2-oxoformosanan-16-carboxylate [ACD/IUPAC Name]
Methyl-(3β,7α,19α,20α)-11-methoxy-19-methyl-2-oxoformosanan-16-carboxylat [German] [ACD/IUPAC Name]
Spiro[3H-indole-3,6'(10'H)-[1H]pyrano[3,4-f]indolizine]-4'-carboxylic acid, 1,2,4'a,5',5'a,7',8',10'a-octahydro-6-methoxy-1'-methyl-2-oxo-, methyl ester, (1'S,3S,4a'S,5a'R,10a'S)- [ACD/Index Name]
Vineridine [Wiki]
[3489-06-3]
06/03/3489
3489-06-3 [RN]
7-Epivinerine
Formosanan-16-carboxylic acid, 11-methoxy-19-methyl-2-oxo-, methyl ester, (3-β,7-α,19-α,20-α)-
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 578.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.6±3.0 kJ/mol
Flash Point: 303.6±30.1 °C
Index of Refraction: 1.625
Molar Refractivity: 105.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.51
ACD/LogD (pH 5.5): 0.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.03
ACD/LogD (pH 7.4): 1.73
ACD/BCF (pH 7.4): 8.43
ACD/KOC (pH 7.4): 103.57
Polar Surface Area: 77 Å2
Polarizability: 41.7±0.5 10-24cm3
Surface Tension: 58.0±5.0 dyne/cm
Molar Volume: 297.6±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) =  1.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-011  (Modified Grain method)
    Subcooled liquid VP: 1.96E-009 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):  92.45
       log Kow used: 1.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  362.46 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Aliphatic Amines
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.69E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.295E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.79  (KowWin est)
  Log Kaw used:  -15.633  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.423
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3375
   Biowin2 (Non-Linear Model)     :   0.2678
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8709  (months      )
   Biowin4 (Primary Survey Model) :   3.3332  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3373
   Biowin6 (MITI Non-Linear Model):   0.0181
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9690
 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):  2.61E-007 Pa (1.96E-009 mm Hg)
  Log Koa (Koawin est  ): 17.423
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.5 
       Octanol/air (Koa) model:  6.5E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 309.3258 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.896 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.687500 E-17 cm3/molecule-sec
      Half-Life =     0.201 Days (at 7E11 mol/cm3)
      Half-Life =      4.836 Hrs
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  766.9
      Log Koc:  2.885 

 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 = 0.679 (BCF = 4.778)
       log Kow used: 1.79 (estimated)

 Volatilization from Water:
    Henry LC:  5.69E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.054E+014  hours   (8.558E+012 days)
    Half-Life from Model Lake : 2.241E+015  hours   (9.336E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       3.2e-008        0.708        1000       
   Water     27.9            1.44e+003    1000       
   Soil      72              2.88e+003    1000       
   Sediment  0.0885          1.3e+004     0          
     Persistence Time: 1.7e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form