ChemSpider 2D Image | 4,4,6-Trimethyl-1,2-dioxo-1,2,5,6-tetrahydro-4H-pyrrolo[3,2,1-ij]quinolin-8-yl 2-methoxybenzoate | C22H21NO5

4,4,6-Trimethyl-1,2-dioxo-1,2,5,6-tetrahydro-4H-pyrrolo[3,2,1-ij]quinolin-8-yl 2-methoxybenzoate

  • Molecular FormulaC22H21NO5
  • Average mass379.406 Da
  • Monoisotopic mass379.141968 Da
  • ChemSpider ID2232337

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

2-Méthoxybenzoate de 4,4,6-triméthyl-1,2-dioxo-1,2,5,6-tétrahydro-4H-pyrrolo[3,2,1-ij]quinoléin-8-yle [French] [ACD/IUPAC Name]
4,4,6-Trimethyl-1,2-dioxo-1,2,5,6-tetrahydro-4H-pyrrolo[3,2,1-ij]chinolin-8-yl-2-methoxybenzoat [German] [ACD/IUPAC Name]
4,4,6-Trimethyl-1,2-dioxo-1,2,5,6-tetrahydro-4H-pyrrolo[3,2,1-ij]quinolin-8-yl 2-methoxybenzoate [ACD/IUPAC Name]
Benzoic acid, 2-methoxy-, 1,2,5,6-tetrahydro-4,4,6-trimethyl-1,2-dioxo-4H-pyrrolo[3,2,1-ij]quinolin-8-yl ester [ACD/Index Name]
2-Methoxy-benzoic acid 4,4,6-trimethyl-1,2-dioxo-1,2,5,6-tetrahydro-4H-pyrrolo[3,2,1-ij]quinolin-8-yl ester
4,4,6-trimethyl-1,2-dioxo-2,4,5,6-tetrahydro-1H-pyrrolo[3,2,1-ij]quinolin-8-yl 2-methoxybenzoate
695224-35-2 [RN]
AC1MGE52
AGN-PC-0K8YAJ
AKOS000629167
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3376/0143266 [DBID]
BAS 08978536 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 539.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.7±3.0 kJ/mol
    Flash Point: 280.1±32.9 °C
    Index of Refraction: 1.631
    Molar Refractivity: 101.4±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.80
    ACD/LogD (pH 5.5): 3.67
    ACD/BCF (pH 5.5): 360.55
    ACD/KOC (pH 5.5): 2354.42
    ACD/LogD (pH 7.4): 3.67
    ACD/BCF (pH 7.4): 360.55
    ACD/KOC (pH 7.4): 2354.42
    Polar Surface Area: 73 Å2
    Polarizability: 40.2±0.5 10-24cm3
    Surface Tension: 59.1±5.0 dyne/cm
    Molar Volume: 284.4±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) =  3.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.05E-011  (Modified Grain method)
    Subcooled liquid VP: 5.66E-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):  3.278
       log Kow used: 3.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5246 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.63E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.168E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.63  (KowWin est)
  Log Kaw used:  -11.405  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.035
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9539
   Biowin2 (Non-Linear Model)     :   0.9959
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1016  (months      )
   Biowin4 (Primary Survey Model) :   3.5899  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3775
   Biowin6 (MITI Non-Linear Model):   0.1114
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8084
 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):  7.55E-007 Pa (5.66E-009 mm Hg)
  Log Koa (Koawin est  ): 15.035
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.98 
       Octanol/air (Koa) model:  266 
   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 =  25.7855 E-12 cm3/molecule-sec
      Half-Life =     0.415 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.978 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    :  257.5
      Log Koc:  2.411 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.876E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.276  days   
  Kb Half-Life at pH 7:      42.764  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.093 (BCF = 123.8)
       log Kow used: 3.63 (estimated)

 Volatilization from Water:
    Henry LC:  9.63E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.184E+010  hours   (4.934E+008 days)
    Half-Life from Model Lake : 1.292E+011  hours   (5.383E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              16.34  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.13  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       0.000107        9.96         1000       
   Water     8.98            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.07            1.3e+004     0          
     Persistence Time: 2.85e+003 hr

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