ChemSpider 2D Image | (-)-Aspidophytine | C22H26N2O4

(-)-Aspidophytine

  • Molecular FormulaC22H26N2O4
  • Average mass382.453 Da
  • Monoisotopic mass382.189270 Da
  • ChemSpider ID9958575
  • defined stereocentres - 4 of 4 defined stereocentres


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(-)-Aspidophytine
(–)-aspidophytine
16,17-Dimethoxy-1-methyl-3,4-didehydro-19,21-epoxyaspidospermidin-21-on [German] [ACD/IUPAC Name]
16,17-Dimethoxy-1-methyl-3,4-didehydro-19,21-epoxyaspidospermidin-21-one [ACD/IUPAC Name]
16,17-Diméthoxy-1-méthyl-3,4-didéhydro-19,21-époxyaspidospermidin-21-one [French] [ACD/IUPAC Name]
Aspidophytine [Wiki]
Aspidospermidin-21-one, 3,4-didehydro-19,21-epoxy-16,17-dimethoxy-1-methyl- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 593.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.5±3.0 kJ/mol
Flash Point: 312.8±30.1 °C
Index of Refraction: 1.664
Molar Refractivity: 103.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.80
ACD/LogD (pH 5.5): 0.92
ACD/BCF (pH 5.5): 1.96
ACD/KOC (pH 5.5): 34.56
ACD/LogD (pH 7.4): 1.65
ACD/BCF (pH 7.4): 10.39
ACD/KOC (pH 7.4): 182.96
Polar Surface Area: 51 Å2
Polarizability: 41.1±0.5 10-24cm3
Surface Tension: 62.3±5.0 dyne/cm
Molar Volume: 279.5±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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.75E-010  (Modified Grain method)
    Subcooled liquid VP: 4.98E-008 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):  13.23
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.2845 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 :   8.30E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.187E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -10.469  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.549
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0412
   Biowin2 (Non-Linear Model)     :   0.0304
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2320  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6428  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5025
   Biowin6 (MITI Non-Linear Model):   0.0944
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0457
 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):  6.64E-006 Pa (4.98E-008 mm Hg)
  Log Koa (Koawin est  ): 14.549
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.452 
       Octanol/air (Koa) model:  86.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.942 
       Mackay model           :  0.973 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 301.0068 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.585 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.958 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6786
      Log Koc:  3.832 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.438 (BCF = 274.3)
       log Kow used: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  8.3E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.38E+009  hours   (5.748E+007 days)
    Half-Life from Model Lake : 1.505E+010  hours   (6.271E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              33.85  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.50  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       3.5e-005        0.824        1000       
   Water     3.98            4.32e+003    1000       
   Soil      93.9            8.64e+003    1000       
   Sediment  2.11            3.89e+004    0          
     Persistence Time: 8.15e+003 hr




                    

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