ChemSpider 2D Image | 6b-Hydroxy-9,16b-dimethyl-3,5-dioxotetracosahydrobenzo[4,5]indeno[1,2-h]pyrido[1,2-b]isoquinolinium | C26H40NO3

6b-Hydroxy-9,16b-dimethyl-3,5-dioxotetracosahydrobenzo[4,5]indeno[1,2-h]pyrido[1,2-b]isoquinolinium

  • Molecular FormulaC26H40NO3
  • Average mass414.600 Da
  • Monoisotopic mass414.300262 Da
  • ChemSpider ID3809819
  • Charge - Charge


More details:






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

6b-Hydroxy-9,16b-dimethyl-3,5-dioxotetracosahydrobenzo[4,5]indeno[1,2-h]pyrido[1,2-b]isochinolinium [German] [ACD/IUPAC Name]
6b-Hydroxy-9,16b-diméthyl-3,5-dioxotétracosahydrobenzo[4,5]indéno[1,2-h]pyrido[1,2-b]isoquinoléinium [French] [ACD/IUPAC Name]
6b-Hydroxy-9,16b-dimethyl-3,5-dioxotetracosahydrobenzo[4,5]indeno[1,2-h]pyrido[1,2-b]isoquinolinium [ACD/IUPAC Name]
Benzo[7,8]fluoreno[2,1-b]quinolizinium, tetracosahydro-6b-hydroxy-9,16b-dimethyl-3,5-dioxo- [ACD/Index Name]

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

Density:
Boiling Point: 559.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 96.8±6.0 kJ/mol
Flash Point: 292.3±30.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.72
ACD/LogD (pH 5.5): -0.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.54
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.34
Polar Surface Area: 59 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) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.6E-013  (Modified Grain method)
    Subcooled liquid VP: 8.64E-011 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):  20.75
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.421 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.67E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.993E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -13.403  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.023
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0088
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5612  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6117  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1046
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9747
 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):  1.15E-008 Pa (8.64E-011 mm Hg)
  Log Koa (Koawin est  ): 17.023
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  260 
       Octanol/air (Koa) model:  2.59E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.2119 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.033 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7137
      Log Koc:  3.854 

 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 = 2.088 (BCF = 122.5)
       log Kow used: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  9.67E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.231E+012  hours   (5.131E+010 days)
    Half-Life from Model Lake : 1.343E+013  hours   (5.597E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              16.06  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.85  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       2.5e-005        2.07         1000       
   Water     4.56            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.694           3.89e+004    0          
     Persistence Time: 7.73e+003 hr




                    

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