ChemSpider 2D Image | palmatine | C21H22NO4

palmatine

  • Molecular FormulaC21H22NO4
  • Average mass352.403 Da
  • Monoisotopic mass352.154327 Da
  • ChemSpider ID17947
  • Charge - Charge


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Featured data source



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

2,3,9,10-Tetramethoxy-5,6-dihydroisochinolino[3,2-a]isochinolinium [German] [ACD/IUPAC Name]
2,3,9,10-tetramethoxy-5,6-dihydroisoquino[3,2-a]isoquinolinium
2,3,9,10-Tétraméthoxy-5,6-dihydroisoquinoléino[3,2-a]isoquinoléinium [French] [ACD/IUPAC Name]
2,3,9,10-Tetramethoxy-5,6-dihydroisoquinolino[3,2-a]isoquinolinium [ACD/IUPAC Name]
3486-67-7 [RN]
5,6-Dihydro-2,3,9,10-tetramethoxy-dibenzo[a,g]quinolizinium
7,8,13,13a-tetradehydro-2,3,9,10-tetramethoxyberbinium
Calystigine
Dibenzo[a,g]quinolizinium, 5,6-dihydro-2,3,9,10-tetramethoxy- [ACD/Index Name]
palmatine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS012581 [DBID]
AIDS-012581 [DBID]
BRN 1555498 [DBID]
C05315 [DBID]
CHEBI:16096 [DBID]
DivK1c_006715 [DBID]
DivK1c_006834 [DBID]
KBio1_001659 [DBID]
KBio1_001778 [DBID]
KBio2_002360 [DBID]
More...

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -1.12
ACD/LogD (pH 5.5): -0.99
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.87
ACD/LogD (pH 7.4): -0.99
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.87
Polar Surface Area: 41 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.87E-010  (Modified Grain method)
    Subcooled liquid VP: 7.77E-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):  0.1255
       log Kow used: 4.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.49223 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.72E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.647E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.18  (KowWin est)
  Log Kaw used:  -9.561  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.741
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1621
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1131  (months      )
   Biowin4 (Primary Survey Model) :   3.5792  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4596
   Biowin6 (MITI Non-Linear Model):   0.1905
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4155
 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):  1.04E-005 Pa (7.77E-008 mm Hg)
  Log Koa (Koawin est  ): 13.741
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.29 
       Octanol/air (Koa) model:  13.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.913 
       Mackay model           :  0.959 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.3212 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.948 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.936 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.221E+006
      Log Koc:  6.087 

 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 = 2.518 (BCF = 329.4)
       log Kow used: 4.18 (estimated)

 Volatilization from Water:
    Henry LC:  6.72E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.636E+008  hours   (6.815E+006 days)
    Half-Life from Model Lake : 1.784E+009  hours   (7.434E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              38.89  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    38.50  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       0.0005          1.9          1000       
   Water     8.29            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  3.85            1.3e+004     0          
     Persistence Time: 2.95e+003 hr




                    

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