ChemSpider 2D Image | Fagaronine | C21H20NO4

Fagaronine

  • Molecular FormulaC21H20NO4
  • Average mass350.387 Da
  • Monoisotopic mass350.138672 Da
  • ChemSpider ID36825
  • Charge - Charge


More details:






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

2-Hydroxy-3,8,9-trimethoxy-5-methylbenzo[c]phenanthridinium [ACD/IUPAC Name]
2-Hydroxy-3,8,9-trimethoxy-5-methylbenzo[c]phenanthridinium [German] [ACD/IUPAC Name]
2-Hydroxy-3,8,9-triméthoxy-5-méthylbenzo[c]phénanthridinium [French] [ACD/IUPAC Name]
52259-65-1 [RN]
Benzo[c]phenanthridinium, 2-hydroxy-3,8,9-trimethoxy-5-methyl- [ACD/Index Name]
Fagaronine [Wiki]
41758-44-5 [RN]
Benzo(c)phenanthridinium, 2-hydroxy-3,8,9-trimethoxy-5-methyl-
Benzo(c)phenanthridinium, 2-hydroxy-5-methyl-3,8,9-trimethoxy-

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

AIDS002403 [DBID]
AIDS-002403 [DBID]
BRN 1554609 [DBID]
C09438 [DBID]
CHEBI:28954 [DBID]
NCI60_001154 [DBID]

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: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 52 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) =  4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.3E-012  (Modified Grain method)
    Subcooled liquid VP: 9.44E-010 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):  0.1725
       log Kow used: 4.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.025444 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.01E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.951E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.03  (KowWin est)
  Log Kaw used:  -12.910  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.940
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4350
   Biowin2 (Non-Linear Model)     :   0.0112
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5075  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9110  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3788
   Biowin6 (MITI Non-Linear Model):   0.0984
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4646
 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):  1.26E-007 Pa (9.44E-010 mm Hg)
  Log Koa (Koawin est  ): 16.940
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  23.8 
       Octanol/air (Koa) model:  2.14E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.7648 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.633 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.045E+006
      Log Koc:  6.019 

 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 = 2.404 (BCF = 253.7)
       log Kow used: 4.03 (estimated)

 Volatilization from Water:
    Henry LC:  3.01E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.641E+011  hours   (1.517E+010 days)
    Half-Life from Model Lake : 3.972E+012  hours   (1.655E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              31.45  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.12  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       6.94e-006       1.27         1000       
   Water     4.02            4.32e+003    1000       
   Soil      94.1            8.64e+003    1000       
   Sediment  1.87            3.89e+004    0          
     Persistence Time: 8.14e+003 hr




                    

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