ChemSpider 2D Image | Yuanhunine | C21H25NO4

Yuanhunine

  • Molecular FormulaC21H25NO4
  • Average mass355.427 Da
  • Monoisotopic mass355.178345 Da
  • ChemSpider ID113944
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(13S,13aR)-2,3,9-Trimethoxy-13-methyl-5,8,13,13a-tetrahydro-6H-isochinolino[3,2-a]isochinolin-10-ol [German] [ACD/IUPAC Name]
(13S,13aR)-2,3,9-Triméthoxy-13-méthyl-5,8,13,13a-tétrahydro-6H-isoquinoléino[3,2-a]isoquinoléin-10-ol [French] [ACD/IUPAC Name]
(13S,13aR)-2,3,9-Trimethoxy-13-methyl-5,8,13,13a-tetrahydro-6H-isoquinolino[3,2-a]isoquinolin-10-ol [ACD/IUPAC Name]
6H-Dibenzo(a,g)quinolizin-10-ol, 5,8,13,13a-tetrahydro-2,3,9-trimethoxy-13-methyl-, (13S-trans)-
6H-Dibenzo[a,g]quinolizin-10-ol, 5,8,13,13a-tetrahydro-2,3,9-trimethoxy-13-methyl-, (13S,13aR)- [ACD/Index Name]
Yuanhunine [Wiki]
(12BR,13S)-4,10,11-TRIMETHOXY-13-METHYL-7,8,12B,13-TETRAHYDRO-5H-6-AZATETRAPHEN-3-OL
104387-15-7 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 498.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.6±3.0 kJ/mol
Flash Point: 255.2±28.7 °C
Index of Refraction: 1.629
Molar Refractivity: 99.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.42
ACD/LogD (pH 5.5): 2.39
ACD/BCF (pH 5.5): 19.24
ACD/KOC (pH 5.5): 127.72
ACD/LogD (pH 7.4): 3.55
ACD/BCF (pH 7.4): 279.43
ACD/KOC (pH 7.4): 1855.35
Polar Surface Area: 51 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 56.5±5.0 dyne/cm
Molar Volume: 280.3±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) =  2.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-011  (Modified Grain method)
    Subcooled liquid VP: 1.05E-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):  28.9
       log Kow used: 2.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.052 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.363E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.69  (KowWin est)
  Log Kaw used:  -11.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.965
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5029
   Biowin2 (Non-Linear Model)     :   0.1825
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1191  (months      )
   Biowin4 (Primary Survey Model) :   3.2523  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1399
   Biowin6 (MITI Non-Linear Model):   0.0151
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9527
 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):  1.4E-007 Pa (1.05E-009 mm Hg)
  Log Koa (Koawin est  ): 13.965
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  21.4 
       Octanol/air (Koa) model:  22.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 479.0006 E-12 cm3/molecule-sec
      Half-Life =     0.022 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.077 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  2053.525146 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      0.804 Min
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  222.7
      Log Koc:  2.348 

 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 = 1.372 (BCF = 23.56)
       log Kow used: 2.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.491E+009  hours   (3.538E+008 days)
    Half-Life from Model Lake : 9.263E+010  hours   (3.859E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.77  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.66  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       0.000284        0.0131       1000       
   Water     16.5            1.44e+003    1000       
   Soil      83.3            2.88e+003    1000       
   Sediment  0.206           1.3e+004     0          
     Persistence Time: 1.68e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form