ChemSpider 2D Image | Berberine | C20H18NO4

Berberine

  • Molecular FormulaC20H18NO4
  • Average mass336.361 Da
  • Monoisotopic mass336.123047 Da
  • ChemSpider ID2263
  • Charge - Charge


More details:



Featured data source



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

1,3-Benzodioxolo[5,6-a]benzo[g]quinolizinium, 5,6-dihydro-9,10-dimethoxy- [ACD/Index Name]
2086-83-1 [RN]
218-229-1 [EINECS]
5,6-dihydro-9,10-dimethoxy-benzo[g]-1,3-benzodioxolo[5,6-a]quinolizinium
5,6-Dihydro-9,10-dimethoxybenzo[g]1,3-benzodioxolo[5,6-a]quinolizinium
7,8,13,13a-tetradehydro-9,10-dimethoxy-2,3-(methylenedioxy)berbinium
9,10-Dimethoxy-5,6-dihydro[1,3]dioxolo[4,5-g]isochinolino[3,2-a]isochinolin-7-ium [German] [ACD/IUPAC Name]
9,10-dimethoxy-5,6-dihydro[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinolin-7-ium
9,10-Diméthoxy-5,6-dihydro[1,3]dioxolo[4,5-g]isoquinoléino[3,2-a]isoquinoléin-7-ium [French] [ACD/IUPAC Name]
9,10-Dimethoxy-5,6-dihydro[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-7-ium [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

0I8Y3P32UF [DBID]
34MD1011DM [DBID]
A3125/0132259 [DBID]
ACon1_001957 [DBID]
AIDS002689 [DBID]
AIDS-002689 [DBID]
BCBcMAP01_000112 [DBID]
BPBio1_000476 [DBID]
BRN 3570374 [DBID]
BSPBio_000432 [DBID]
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

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: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.99
ACD/LogD (pH 5.5): -1.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.53
ACD/LogD (pH 7.4): -1.33
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.53
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) =  4.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-009  (Modified Grain method)
    Subcooled liquid VP: 8.18E-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):  0.06907
       log Kow used: 4.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17301 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.23E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.728E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.60  (KowWin est)
  Log Kaw used:  -10.040  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.640
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1697
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1485  (months      )
   Biowin4 (Primary Survey Model) :   3.6024  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5262
   Biowin6 (MITI Non-Linear Model):   0.3130
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4546
 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):  1.09E-005 Pa (8.18E-008 mm Hg)
  Log Koa (Koawin est  ): 14.640
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.275 
       Octanol/air (Koa) model:  107 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.909 
       Mackay model           :  0.957 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.8498 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.945 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.933 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.352E+005
      Log Koc:  5.866 

 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 = 2.839 (BCF = 689.7)
       log Kow used: 4.60 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.815E+008  hours   (2.006E+007 days)
    Half-Life from Model Lake : 5.253E+009  hours   (2.189E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              61.17  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.61  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       0.00015         1.89         1000       
   Water     7.45            1.44e+003    1000       
   Soil      83.3            2.88e+003    1000       
   Sediment  9.27            1.3e+004     0          
     Persistence Time: 3.14e+003 hr




                    

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