ChemSpider 2D Image | 8-Methoxy-4,4,6-trimethyl-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinoline-1,2-dione | C15H17NO3

8-Methoxy-4,4,6-trimethyl-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinoline-1,2-dione

  • Molecular FormulaC15H17NO3
  • Average mass259.300 Da
  • Monoisotopic mass259.120850 Da
  • ChemSpider ID2200444

More details:






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

4H-Pyrrolo[3,2,1-ij]quinoline-1,2-dione, 5,6-dihydro-8-methoxy-4,4,6-trimethyl- [ACD/Index Name]
4H-Pyrrolo[3,2,1-ij]quinoline-1,2-dione, 8-methoxy-4,4,6-trimethyl-5,6-dihydro-
8-Methoxy-4,4,6-trimethyl-5,6-dihydro-4H-pyrrolo[3,2,1-ij]chinolin-1,2-dion [German] [ACD/IUPAC Name]
8-Méthoxy-4,4,6-triméthyl-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinoléine-1,2-dione [French] [ACD/IUPAC Name]
8-Methoxy-4,4,6-trimethyl-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinoline-1,2-dione [ACD/IUPAC Name]
443321-74-2 [RN]
8-Methoxy-4,4,6-trimethyl-5,6-dihydro-4H-pyrrolo-[3,2,1-ij]quinoline-1,2-dione
AC1MFWY1
AGN-PC-0K75HI
C15H17NO3
More...

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

A2873/0121070 [DBID]
BAS 04914180 [DBID]
EU-0080489 [DBID]
nchembio852-comp13 [DBID]
nchembio852-compR13 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 384.0±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.3±3.0 kJ/mol
Flash Point: 186.0±30.7 °C
Index of Refraction: 1.594
Molar Refractivity: 70.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.61
ACD/LogD (pH 5.5): 2.45
ACD/BCF (pH 5.5): 42.55
ACD/KOC (pH 5.5): 510.02
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 42.55
ACD/KOC (pH 7.4): 510.02
Polar Surface Area: 47 Å2
Polarizability: 27.8±0.5 10-24cm3
Surface Tension: 50.6±5.0 dyne/cm
Molar Volume: 206.7±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) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  405.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.08E-007  (Modified Grain method)
    Subcooled liquid VP: 6.26E-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):  132.7
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  127.23 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.04E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.348E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -8.782  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.362
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8369
   Biowin2 (Non-Linear Model)     :   0.9577
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2268  (months      )
   Biowin4 (Primary Survey Model) :   3.5342  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3582
   Biowin6 (MITI Non-Linear Model):   0.1772
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5985
 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):  0.000835 Pa (6.26E-006 mm Hg)
  Log Koa (Koawin est  ): 11.362
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00359 
       Octanol/air (Koa) model:  0.0565 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.115 
       Mackay model           :  0.223 
       Octanol/air (Koa) model:  0.819 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.3798 E-12 cm3/molecule-sec
      Half-Life =     0.653 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.836 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.169 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  24.68
      Log Koc:  1.392 

 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 = 1.283 (BCF = 19.18)
       log Kow used: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  4.04E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.334E+007  hours   (9.724E+005 days)
    Half-Life from Model Lake : 2.546E+008  hours   (1.061E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.24  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       0.000264        15.7         1000       
   Water     13.8            1.44e+003    1000       
   Soil      86.1            2.88e+003    1000       
   Sediment  0.138           1.3e+004     0          
     Persistence Time: 2.43e+003 hr




                    

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