ChemSpider 2D Image | (+)-Corydaline | C22H27NO4

(+)-Corydaline

  • Molecular FormulaC22H27NO4
  • Average mass369.454 Da
  • Monoisotopic mass369.194000 Da
  • ChemSpider ID91533
  • defined stereocentres - 2 of 2 defined stereocentres


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

(+)-Corydaline
(13S,13aR)-2,3,9,10-Tetramethoxy-13-methyl-5,8,13,13a-tetrahydro-6H-isochinolino[3,2-a]isochinolin [German] [ACD/IUPAC Name]
(13S,13aR)-2,3,9,10-Tetramethoxy-13-methyl-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinoline
(13S,13aR)-2,3,9,10-Tétraméthoxy-13-méthyl-5,8,13,13a-tétrahydro-6H-isoquinoléino[3,2-a]isoquinoléine [French] [ACD/IUPAC Name]
(13S,13aR)-2,3,9,10-Tetramethoxy-13-methyl-5,8,13,13a-tetrahydro-6H-isoquinolino[3,2-a]isoquinoline [ACD/IUPAC Name]
(13S-trans )-5,8,13,13a-Tetrahydro-2,3,9,10-tetramethoxy-13-methyl-6H-dibenzo[a,g]quinolizine
08N392L8VX
13aβ-Berbine, 2,3,9,10-tetramethoxy-13α-methyl-
2,3,9,10-Tetramethoxy-13a-methyl-13ab-berbine
518-69-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0096972 [DBID]
C15530 [DBID]
CHEBI:14027 [DBID]
NSC 406036 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 482.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.7±3.0 kJ/mol
Flash Point: 135.7±25.9 °C
Index of Refraction: 1.600
Molar Refractivity: 104.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.19
ACD/LogD (pH 5.5): 2.86
ACD/BCF (pH 5.5): 48.17
ACD/KOC (pH 5.5): 271.27
ACD/LogD (pH 7.4): 3.90
ACD/BCF (pH 7.4): 528.95
ACD/KOC (pH 7.4): 2978.88
Polar Surface Area: 40 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 50.1±5.0 dyne/cm
Molar Volume: 305.2±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) =  2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-008  (Modified Grain method)
    Subcooled liquid VP: 5.84E-007 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):  171
       log Kow used: 2.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  112.51 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 :   4.16E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.298E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (KowWin est)
  Log Kaw used:  -8.769  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.639
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0098
   Biowin2 (Non-Linear Model)     :   0.0019
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9195  (months      )
   Biowin4 (Primary Survey Model) :   3.0929  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0611
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4223
 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):  7.79E-005 Pa (5.84E-007 mm Hg)
  Log Koa (Koawin est  ): 11.639
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0385 
       Octanol/air (Koa) model:  0.107 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.582 
       Mackay model           :  0.755 
       Octanol/air (Koa) model:  0.895 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 479.6902 E-12 cm3/molecule-sec
      Half-Life =     0.022 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.054 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): 0.668 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  952
      Log Koc:  2.979 

 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 = 1.508 (BCF = 32.2)
       log Kow used: 2.87 (estimated)

 Volatilization from Water:
    Henry LC:  4.16E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.705E+007  hours   (1.127E+006 days)
    Half-Life from Model Lake : 2.951E+008  hours   (1.23E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.73  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.61  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       0.000254        0.0131       1000       
   Water     14.8            1.44e+003    1000       
   Soil      84.9            2.88e+003    1000       
   Sediment  0.274           1.3e+004     0          
     Persistence Time: 1.79e+003 hr




                    

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