ChemSpider 2D Image | Nitidine | C21H18NO4

Nitidine

  • Molecular FormulaC21H18NO4
  • Average mass348.371 Da
  • Monoisotopic mass348.123047 Da
  • ChemSpider ID4345
  • Charge - Charge


More details:






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

(1,3)Benzodioxolo(5,6-c)phenanthridinium, 2,3-dimethoxy-12-methyl-
[1,3]Benzodioxolo[5,6-c]phenanthridinium, 2,3-dimethoxy-12-methyl- [ACD/Index Name]
2,3-Dimethoxy-12-methyl[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium [ACD/IUPAC Name]
2,3-Dimethoxy-12-methyl[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium [German] [ACD/IUPAC Name]
2,3-Diméthoxy-12-méthyl[1,3]benzodioxolo[5,6-c]phénanthridin-12-ium [French] [ACD/IUPAC Name]
Nitidine [Wiki]
13063-04-2 [RN]
2,3-Dimethoxy-12-methyl-[1,3]dioxolo[4'',5'':4,5]benzo[1,2-c]phenanthridin-12-ium
2,3-Dimethoxy-12-methyl-9H-phenanthridino[4',3'-2,1]benzo[4,5-d]1,3-dioxolane
6872-57-7 [RN]
More...

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

AIDS003023 [DBID]
AIDS-003023 [DBID]
AIDS108185 [DBID]
AIDS-108185 [DBID]
C09595 [DBID]
NCI60_000995 [DBID]
NCIMech_000542 [DBID]
NSC 146397 [DBID]
NSC146397 [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: 0
#Freely Rotating Bonds: 2
#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: 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) =  4.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-010  (Modified Grain method)
    Subcooled liquid VP: 1.64E-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):  0.04329
       log Kow used: 4.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.052226 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.69E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.567E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.75  (KowWin est)
  Log Kaw used:  -10.633  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.383
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4520
   Biowin2 (Non-Linear Model)     :   0.0427
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3975  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9513  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5351
   Biowin6 (MITI Non-Linear Model):   0.2488
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5214
 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):  2.19E-006 Pa (1.64E-008 mm Hg)
  Log Koa (Koawin est  ): 15.383
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.37 
       Octanol/air (Koa) model:  593 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.9830 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.629 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.216E+006
      Log Koc:  6.085 

 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 = 2.957 (BCF = 904.8)
       log Kow used: 4.75 (estimated)

 Volatilization from Water:
    Henry LC:  5.69E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.921E+009  hours   (8.002E+007 days)
    Half-Life from Model Lake : 2.095E+010  hours   (8.73E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              68.23  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.62  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       6.75e-005       1.26         1000       
   Water     3.29            4.32e+003    1000       
   Soil      87.6            8.64e+003    1000       
   Sediment  9.06            3.89e+004    0          
     Persistence Time: 8.9e+003 hr




                    

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