ChemSpider 2D Image | 1,2,3-Trimethoxy-7H-benzo[de][1,3]benzodioxolo[5,6-g]quinolin-7-one | C20H15NO6

1,2,3-Trimethoxy-7H-benzo[de][1,3]benzodioxolo[5,6-g]quinolin-7-one

  • Molecular FormulaC20H15NO6
  • Average mass365.336 Da
  • Monoisotopic mass365.089935 Da
  • ChemSpider ID140115

More details:

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

1,2,3-Trimethoxy-7H-benzo[de][1,3]benzodioxolo[5,6-g]chinolin-7-on [German] [ACD/IUPAC Name]
1,2,3-Triméthoxy-7H-benzo[de][1,3]benzodioxolo[5,6-g]quinoléin-7-one [French] [ACD/IUPAC Name]
1,2,3-Trimethoxy-7H-benzo[de][1,3]benzodioxolo[5,6-g]quinolin-7-one [ACD/IUPAC Name]
7H-Benzo(de)(1,3)benzodioxolo(5,6-g)quinolin-7-one, 1,2,3-trimethoxy-
7H-Benzo[de][1,3]benzodioxolo[5,6-g]quinolin-7-one, 1,2,3-trimethoxy- [ACD/Index Name]
109175-37-3 [RN]
119120-32-0 [RN]
oxophoebine

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 602.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.7±3.0 kJ/mol
Flash Point: 318.3±31.5 °C
Index of Refraction: 1.676
Molar Refractivity: 96.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.13
ACD/LogD (pH 5.5): 3.06
ACD/BCF (pH 5.5): 124.50
ACD/KOC (pH 5.5): 1099.76
ACD/LogD (pH 7.4): 3.06
ACD/BCF (pH 7.4): 124.51
ACD/KOC (pH 7.4): 1099.93
Polar Surface Area: 76 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 61.0±3.0 dyne/cm
Molar Volume: 255.4±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) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.35E-011  (Modified Grain method)
    Subcooled liquid VP: 6.01E-009 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):  0.6218
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12847 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.08E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.363E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -15.070  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.340
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2400
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0787  (months      )
   Biowin4 (Primary Survey Model) :   3.6840  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7730
   Biowin6 (MITI Non-Linear Model):   0.5500
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5938
 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):  8.01E-007 Pa (6.01E-009 mm Hg)
  Log Koa (Koawin est  ): 18.340
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.74 
       Octanol/air (Koa) model:  5.37E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.0878 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.620 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.266E+005
      Log Koc:  5.103 

 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 = 0.980 (BCF = 9.558)
       log Kow used: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.38E+013  hours   (2.242E+012 days)
    Half-Life from Model Lake : 5.869E+014  hours   (2.446E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               8.76  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.62  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       2.25e-008       1.24         1000       
   Water     9.72            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.469           1.3e+004     0          
     Persistence Time: 2.77e+003 hr

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