ChemSpider 2D Image | Phenyl(1,2,9,10-tetramethoxy-6-methyl-5,6-dihydro-4H-dibenzo[de,g]quinolin-7-yl)methanone | C28H27NO5

Phenyl(1,2,9,10-tetramethoxy-6-methyl-5,6-dihydro-4H-dibenzo[de,g]quinolin-7-yl)methanone

  • Molecular FormulaC28H27NO5
  • Average mass457.518 Da
  • Monoisotopic mass457.188934 Da
  • ChemSpider ID5883850

More details:

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

Methanone, (5,6-dihydro-1,2,9,10-tetramethoxy-6-methyl-4H-dibenzo[de,g]quinolin-7-yl)phenyl- [ACD/Index Name]
Phenyl(1,2,9,10-tetramethoxy-6-methyl-5,6-dihydro-4H-dibenzo[de,g]chinolin-7-yl)methanon [German] [ACD/IUPAC Name]
Phényl(1,2,9,10-tétraméthoxy-6-méthyl-5,6-dihydro-4H-dibenzo[de,g]quinoléin-7-yl)méthanone [French] [ACD/IUPAC Name]
Phenyl(1,2,9,10-tetramethoxy-6-methyl-5,6-dihydro-4H-dibenzo[de,g]quinolin-7-yl)methanone [ACD/IUPAC Name]

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

ZINC05224358 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 670.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.5±3.0 kJ/mol
Flash Point: 359.2±31.5 °C
Index of Refraction: 1.642
Molar Refractivity: 134.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.07
ACD/LogD (pH 5.5): 4.84
ACD/BCF (pH 5.5): 2829.03
ACD/KOC (pH 5.5): 10285.39
ACD/LogD (pH 7.4): 4.84
ACD/BCF (pH 7.4): 2830.31
ACD/KOC (pH 7.4): 10290.06
Polar Surface Area: 57 Å2
Polarizability: 53.2±0.5 10-24cm3
Surface Tension: 48.3±3.0 dyne/cm
Molar Volume: 371.9±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) =  6.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  595.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.92E-013  (Modified Grain method)
    Subcooled liquid VP: 9.94E-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):  0.000511
       log Kow used: 6.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0040502 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.440E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.21  (KowWin est)
  Log Kaw used:  -13.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.355
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0417
   Biowin2 (Non-Linear Model)     :   0.9945
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6255  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1223  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1966
   Biowin6 (MITI Non-Linear Model):   0.0144
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1035
 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):  1.33E-008 Pa (9.94E-011 mm Hg)
  Log Koa (Koawin est  ): 19.355
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  226 
       Octanol/air (Koa) model:  5.56E+006 
   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 = 218.1935 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.588 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    :  4.279E+006
      Log Koc:  6.631 

 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 = 3.245 (BCF = 1759)
       log Kow used: 6.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.75E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.156E+011  hours   (2.982E+010 days)
    Half-Life from Model Lake : 7.807E+012  hours   (3.253E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              92.87  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.10  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       2.73e-005       1.18         1000       
   Water     0.992           4.32e+003    1000       
   Soil      57.9            8.64e+003    1000       
   Sediment  41.1            3.89e+004    0          
     Persistence Time: 1.36e+004 hr

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