ChemSpider 2D Image | Dehydroglaucine | C21H23NO4

Dehydroglaucine

  • Molecular FormulaC21H23NO4
  • Average mass353.412 Da
  • Monoisotopic mass353.162720 Da
  • ChemSpider ID353520

More details:






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

1,2,9,10-Tetramethoxy-6-methyl-5,6-dihydro-4H-dibenzo[de,g]chinolin [German] [ACD/IUPAC Name]
1,2,9,10-Tétraméthoxy-6-méthyl-5,6-dihydro-4H-dibenzo[de,g]quinoléine [French] [ACD/IUPAC Name]
1,2,9,10-Tetramethoxy-6-methyl-5,6-dihydro-4H-dibenzo[de,g]quinoline [ACD/IUPAC Name]
4H-Dibenzo[de,g]quinoline, 5,6-dihydro-1,2,9,10-tetramethoxy-6-methyl- [ACD/Index Name]
Dehydroglaucine
22212-26-6 [RN]
4H-Dibenzo(de,g)quinoline, 5,6-dihydro-1,2,9,10-tetramethoxy-6-methyl-
4H-DIBENZO(DE,G)QUINOLINE,5,6-DIHYDRO-1,2,9,10-TETRAMETHOXY-6-METHYL-
5,6-Dihydro-1,2,9,10-tetramethoxy-6-methyl-4H-dibenzo(de,g)quinoline
6,7-dehydroglaucine
More...

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

NCGC00017261-01 [DBID]
NCI60_038488 [DBID]
NSC708924 [DBID]
TimTec1_003612 [DBID]
TNP00164 [DBID]
ZINC01092562 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 539.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.7±3.0 kJ/mol
Flash Point: 159.6±27.3 °C
Index of Refraction: 1.630
Molar Refractivity: 104.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.11
ACD/LogD (pH 5.5): 3.99
ACD/BCF (pH 5.5): 631.93
ACD/KOC (pH 5.5): 3512.49
ACD/LogD (pH 7.4): 3.99
ACD/BCF (pH 7.4): 635.53
ACD/KOC (pH 7.4): 3532.45
Polar Surface Area: 40 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 45.5±3.0 dyne/cm
Molar Volume: 293.8±3.0 cm3

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-009  (Modified Grain method)
    Subcooled liquid VP: 1.07E-007 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):  0.1081
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.071329 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.86E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.238E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -9.702  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.952
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9563
   Biowin2 (Non-Linear Model)     :   0.9952
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8560  (months      )
   Biowin4 (Primary Survey Model) :   3.2898  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3558
   Biowin6 (MITI Non-Linear Model):   0.0733
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5481
 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):  1.43E-005 Pa (1.07E-007 mm Hg)
  Log Koa (Koawin est  ): 13.952
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.21 
       Octanol/air (Koa) model:  22 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.884 
       Mackay model           :  0.944 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 216.4160 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.593 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.914 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.305E+005
      Log Koc:  5.800 

 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 = 2.571 (BCF = 372)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  4.86E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.265E+008  hours   (9.437E+006 days)
    Half-Life from Model Lake : 2.471E+009  hours   (1.029E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              42.58  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.16  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       0.000266        1.19         1000       
   Water     8.18            1.44e+003    1000       
   Soil      87.3            2.88e+003    1000       
   Sediment  4.48            1.3e+004     0          
     Persistence Time: 2.97e+003 hr




                    

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