ChemSpider 2D Image | 4,6-Diethyl-4,8-dimethyl-4H-pyrrolo[3,2,1-ij]quinoline-1,2-dione | C17H19NO2

4,6-Diethyl-4,8-dimethyl-4H-pyrrolo[3,2,1-ij]quinoline-1,2-dione

  • Molecular FormulaC17H19NO2
  • Average mass269.338 Da
  • Monoisotopic mass269.141571 Da
  • ChemSpider ID2264025

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

4,6-Diethyl-4,8-dimethyl-4H-pyrrolo[3,2,1-ij]chinolin-1,2-dion [German] [ACD/IUPAC Name]
4,6-Diéthyl-4,8-diméthyl-4H-pyrrolo[3,2,1-ij]quinoléine-1,2-dione [French] [ACD/IUPAC Name]
4,6-Diethyl-4,8-dimethyl-4H-pyrrolo[3,2,1-ij]quinoline-1,2-dione [ACD/IUPAC Name]
4H-Pyrrolo[3,2,1-ij]quinoline-1,2-dione, 4,6-diethyl-4,8-dimethyl- [ACD/Index Name]
4,6-Diethyl-4,8-dimethyl-4H-pyrrolo-[3,2,1-ij]quinoline-1,2-dione
774561-60-3 [RN]
AC1MGV9P
AGN-PC-0K9M8H
AKOS000270414
AKOS016040034
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 11215925 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 411.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.4±3.0 kJ/mol
    Flash Point: 177.2±23.9 °C
    Index of Refraction: 1.602
    Molar Refractivity: 77.4±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.98
    ACD/LogD (pH 5.5): 3.53
    ACD/BCF (pH 5.5): 283.02
    ACD/KOC (pH 5.5): 1979.76
    ACD/LogD (pH 7.4): 3.53
    ACD/BCF (pH 7.4): 283.02
    ACD/KOC (pH 7.4): 1979.76
    Polar Surface Area: 37 Å2
    Polarizability: 30.7±0.5 10-24cm3
    Surface Tension: 49.0±5.0 dyne/cm
    Molar Volume: 225.6±5.0 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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.42E-008  (Modified Grain method)
    Subcooled liquid VP: 2.68E-006 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):  7.983
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.533 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.49E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.294E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -7.576  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.516
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7002
   Biowin2 (Non-Linear Model)     :   0.6746
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2628  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4426  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2692
   Biowin6 (MITI Non-Linear Model):   0.0779
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8889
 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):  0.000357 Pa (2.68E-006 mm Hg)
  Log Koa (Koawin est  ): 11.516
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0084 
       Octanol/air (Koa) model:  0.0805 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.233 
       Mackay model           :  0.402 
       Octanol/air (Koa) model:  0.866 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.6759 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.416 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.317 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  215.6
      Log Koc:  2.334 

 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 = 2.332 (BCF = 215)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  6.49E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.481E+006  hours   (6.169E+004 days)
    Half-Life from Model Lake : 1.615E+007  hours   (6.73E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              27.40  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.10  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       0.0058          1.18         1000       
   Water     11.7            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  2.4             8.1e+003     0          
     Persistence Time: 1.74e+003 hr

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