ChemSpider 2D Image | 6-Oxo-5,6-dihydro[1]benzofuro[3,2-c]quinoline-3,9-diyl bis(dimethylcarbamate) | C21H19N3O6

6-Oxo-5,6-dihydro[1]benzofuro[3,2-c]quinoline-3,9-diyl bis(dimethylcarbamate)

  • Molecular FormulaC21H19N3O6
  • Average mass409.392 Da
  • Monoisotopic mass409.127380 Da
  • ChemSpider ID115924

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

6-Oxo-5,6-dihydro[1]benzofuro[3,2-c]chinolin-3,9-diyl-bis(dimethylcarbamat) [German] [ACD/IUPAC Name]
6-Oxo-5,6-dihydro[1]benzofuro[3,2-c]quinoline-3,9-diyl bis(dimethylcarbamate) [ACD/IUPAC Name]
Bis(diméthylcarbamate) de 6-oxo-5,6-dihydro[1]benzofuro[3,2-c]quinoléine-3,9-diyle [French] [ACD/IUPAC Name]
Carbamic acid, N,N-dimethyl-, 5,6-dihydro-6-oxobenzofuro[3,2-c]quinoline-3,9-diyl ester [ACD/Index Name]
129794-24-7 [RN]
1437794-89-2 [RN]
3,9-Bis(N,N-dimethylcarbamoyloxy)-5H-benzofuro(3,2-c)quinoline-6-one
3,9-BIS(N,N-DIMETHYLCARBAMOYLOXY)-5H-BENZOFURO[3,2-C]QUINOLINE-6-ONE
5,6-Dihydro-6-oxobenzofuro(3,2-c)quinoline-3,9-diyl dimethylcarbamate
6-Oxo-5,6-dihydrobenzofuro[3,2-c]quinoline-3,9-diyl bis(dimethylcarbamate)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Kca 098 [DBID]
Kca-098 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 520.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.4±3.0 kJ/mol
Flash Point: 268.6±30.1 °C
Index of Refraction: 1.635
Molar Refractivity: 106.8±0.3 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.17
ACD/LogD (pH 5.5): 2.88
ACD/BCF (pH 5.5): 90.88
ACD/KOC (pH 5.5): 877.95
ACD/LogD (pH 7.4): 2.88
ACD/BCF (pH 7.4): 90.87
ACD/KOC (pH 7.4): 877.91
Polar Surface Area: 101 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 56.7±3.0 dyne/cm
Molar Volume: 298.3±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) =  1.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  583.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.89E-013  (Modified Grain method)
    Subcooled liquid VP: 2.01E-010 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):  27.77
       log Kow used: 1.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.1677 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.337E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.02  (KowWin est)
  Log Kaw used:  -15.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.355
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9219
   Biowin2 (Non-Linear Model)     :   0.8705
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1468  (months      )
   Biowin4 (Primary Survey Model) :   3.8498  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4152
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6227
 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):  2.68E-008 Pa (2.01E-010 mm Hg)
  Log Koa (Koawin est  ): 16.355
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  112 
       Octanol/air (Koa) model:  5.56E+003 
   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 =  41.0469 E-12 cm3/molecule-sec
      Half-Life =     0.261 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.127 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    :  5237
      Log Koc:  3.719 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.121E-005  L/mol-sec
  Kb Half-Life at pH 8:     358.808  years  
  Kb Half-Life at pH 7:    3588.079  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.088 (BCF = 1.225)
       log Kow used: 1.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.048E+014  hours   (4.368E+012 days)
    Half-Life from Model Lake : 1.144E+015  hours   (4.765E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       8.97e-007       6.25         1000       
   Water     43              1.44e+003    1000       
   Soil      56.9            2.88e+003    1000       
   Sediment  0.0924          1.3e+004     0          
     Persistence Time: 1.29e+003 hr

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