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

(-)-Aricine

  • Molecular FormulaC22H26N2O4
  • Average mass382.453 Da
  • Monoisotopic mass382.189270 Da
  • ChemSpider ID65264
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(-)-Aricine
(19α,20α)-11-Méthoxy-19-méthyl-16,17-didéhydro-18-oxayohimban-16-carboxylate de méthyle [French] [ACD/IUPAC Name]
482-91-7 [RN]
Aricine (8CI)
Heterophylline
Heterophylline (VAN)
Methyl (19α,20α)-11-methoxy-19-methyl-16,17-didehydro-18-oxayohimban-16-carboxylate [ACD/IUPAC Name]
Methyl-(19α,20α)-11-methoxy-19-methyl-16,17-didehydro-18-oxajohimban-16-carboxylat [German] [ACD/IUPAC Name]
Oxayohimban-16-carboxylic acid, 16,17-didehydro-11-methoxy-19-methyl-, methyl ester, (19α,20α)- [ACD/Index Name]
Quinovatine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

TP250R6K5B [DBID]
AIDS002664 [DBID]
AIDS-002664 [DBID]
NSC 15624 [DBID]
NSC 72136 [DBID]
NSC15624 [DBID]
UNII:TP250R6K5B [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 553.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.4±3.0 kJ/mol
Flash Point: 288.3±30.1 °C
Index of Refraction: 1.644
Molar Refractivity: 105.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.74
ACD/LogD (pH 5.5): 0.74
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.62
ACD/LogD (pH 7.4): 2.43
ACD/BCF (pH 7.4): 30.63
ACD/KOC (pH 7.4): 279.35
Polar Surface Area: 64 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 58.2±5.0 dyne/cm
Molar Volume: 292.1±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) =  2.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.01E-010  (Modified Grain method)
    Subcooled liquid VP: 2.11E-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):  422.9
       log Kow used: 2.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34.13 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 :   1.54E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.392E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.31  (KowWin est)
  Log Kaw used:  -13.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.511
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3736
   Biowin2 (Non-Linear Model)     :   0.2369
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0977  (months      )
   Biowin4 (Primary Survey Model) :   3.2357  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0931
   Biowin6 (MITI Non-Linear Model):   0.0083
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0751
 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):  2.81E-006 Pa (2.11E-008 mm Hg)
  Log Koa (Koawin est  ): 15.511
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07 
       Octanol/air (Koa) model:  796 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.975 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 313.9765 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.528 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): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.846E+004
      Log Koc:  4.266 

 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 = 1.082 (BCF = 12.07)
       log Kow used: 2.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.435E+011  hours   (3.098E+010 days)
    Half-Life from Model Lake : 8.111E+012  hours   (3.38E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.66  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.56  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       5.79e-007       0.699        1000       
   Water     17.3            1.44e+003    1000       
   Soil      82.6            2.88e+003    1000       
   Sediment  0.106           1.3e+004     0          
     Persistence Time: 2.2e+003 hr




                    

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