ChemSpider 2D Image | UNCARINE C | C21H24N2O4

UNCARINE C

  • Molecular FormulaC21H24N2O4
  • Average mass368.426 Da
  • Monoisotopic mass368.173615 Da
  • ChemSpider ID8604540
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(19α,20α)-19-Méthyl-2-oxoformosanan-16-carboxylate de méthyle [French] [ACD/IUPAC Name]
5629-60-7 [RN]
Methyl (19α,20α)-19-methyl-2-oxoformosanan-16-carboxylate [ACD/IUPAC Name]
Methyl-(19α,20α)-19-methyl-2-oxoformosanan-16-carboxylat [German] [ACD/IUPAC Name]
Pteropodine
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'S)- [ACD/Index Name]
UNCARINE C
UNII:W24PZJ9QRZ
W24PZJ9QRZ
(1S,4aS,5aS,6R,10aS)-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
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000563444 [DBID]
SMR000232338 [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: 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
    
    
    
    
                        

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