ChemSpider 2D Image | Mitraphylline | C21H24N2O4

Mitraphylline

  • Molecular FormulaC21H24N2O4
  • Average mass368.426 Da
  • Monoisotopic mass368.173615 Da
  • ChemSpider ID84977

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(19α)-19-Méthyl-2-oxoformosanan-16-carboxylate de méthyle [French] [ACD/IUPAC Name]
1H9SRL2456
208-106-0 [EINECS]
509-80-8 [RN]
Methyl (19α)-19-methyl-2-oxoformosanan-16-carboxylate [ACD/IUPAC Name]
Methyl-(19α)-19-methyl-2-oxoformosanan-16-carboxylat [German] [ACD/IUPAC Name]
Mitraphylline [Wiki]
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-1'-methyl-2-oxo-, methyl ester, (1'S,3R,4a'S,5a'S,10a'R)- [ACD/Index Name]
(1'S,3R,4'aS,5'aS,10'aR)-1,2,5',5'a,7',8',10',10'a-octahydro-1'-methyl-2-oxo-spiro[3H-indole-3,6'(4'aH)-[1H]pyrano[3,4-f]indolizine]-4'-carboxylic acid, methyl ester
(1S,4aS,5aS,6R,10aR)-1-methyl-2'-oxo-4-spiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[5,4-f]indolizine-6,3'-indoline]carboxylic acid methyl ester
More...

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

C09227 [DBID]
NSC717700 [DBID]
  • Miscellaneous

    • Compound Source:

      Isolated from a plant Susan Richardson [Structure found on ChemSpider, confirmed from DOI: 10.1590/S0103-50532008000600021]
      Uncaria guianensis (Rubiaceae) Susan Richardson [Structure found on ChemSpider, confirmed from DOI: 10.1590/S0103-50532008000600021]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 555.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.6±3.0 kJ/mol
Flash Point: 289.6±30.1 °C
Index of Refraction: 1.636
Molar Refractivity: 98.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.35
ACD/LogD (pH 5.5): -0.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.75
ACD/LogD (pH 7.4): 1.60
ACD/BCF (pH 7.4): 6.74
ACD/KOC (pH 7.4): 89.24
Polar Surface Area: 68 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 58.4±5.0 dyne/cm
Molar Volume: 275.9±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) =  1.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.07E-011  (Modified Grain method)
    Subcooled liquid VP: 7.89E-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):  165.8
       log Kow used: 1.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  712.24 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 :   9.62E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.775E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.71  (KowWin est)
  Log Kaw used:  -14.405  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.115
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2199
   Biowin2 (Non-Linear Model)     :   0.0558
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9954  (months      )
   Biowin4 (Primary Survey Model) :   3.2994  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2392
   Biowin6 (MITI Non-Linear Model):   0.0127
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1629
 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):  1.05E-006 Pa (7.89E-009 mm Hg)
  Log Koa (Koawin est  ): 16.115
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.85 
       Octanol/air (Koa) model:  3.2E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 159.1137 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.807 Hrs
   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): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1077
      Log Koc:  3.032 

 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 = 0.617 (BCF = 4.139)
       log Kow used: 1.71 (estimated)

 Volatilization from Water:
    Henry LC:  9.62E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.168E+013  hours   (4.868E+011 days)
    Half-Life from Model Lake : 1.274E+014  hours   (5.31E+012 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       1.33e-007       1.21         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

Click to predict properties on the Chemicalize site


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