ChemSpider 2D Image | 4,4,6-Trimethyl-1,2-dioxo-1,2-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-8-yl phenylacetate | C22H19NO4

4,4,6-Trimethyl-1,2-dioxo-1,2-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-8-yl phenylacetate

  • Molecular FormulaC22H19NO4
  • Average mass361.391 Da
  • Monoisotopic mass361.131409 Da
  • ChemSpider ID1432081

More details:

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

4,4,6-Trimethyl-1,2-dioxo-1,2-dihydro-4H-pyrrolo[3,2,1-ij]chinolin-8-yl-phenylacetat [German] [ACD/IUPAC Name]
4,4,6-Trimethyl-1,2-dioxo-1,2-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-8-yl phenylacetate [ACD/IUPAC Name]
Benzeneacetic acid, 1,2-dihydro-4,4,6-trimethyl-1,2-dioxo-4H-pyrrolo[3,2,1-ij]quinolin-8-yl ester [ACD/Index Name]
Phénylacétate de 4,4,6-triméthyl-1,2-dioxo-1,2-dihydro-4H-pyrrolo[3,2,1-ij]quinoléin-8-yle [French] [ACD/IUPAC Name]
4,4,6-trimethyl-1,2-dioxo-2,4-dihydro-1H-pyrrolo[3,2,1-ij]quinolin-8-yl 2-phenylacetate
510763-96-9 [RN]
Phenyl-acetic acid 4,4,6-trimethyl-1,2-dioxo-1,2-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-8-yl ester

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

BAS 05288886 [DBID]
EU-0016891 [DBID]
ZINC02208473 [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: 551.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.2±3.0 kJ/mol
    Flash Point: 287.5±32.9 °C
    Index of Refraction: 1.653
    Molar Refractivity: 99.3±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.54
    ACD/LogD (pH 5.5): 3.29
    ACD/BCF (pH 5.5): 187.29
    ACD/KOC (pH 5.5): 1473.24
    ACD/LogD (pH 7.4): 3.29
    ACD/BCF (pH 7.4): 187.29
    ACD/KOC (pH 7.4): 1473.24
    Polar Surface Area: 64 Å2
    Polarizability: 39.4±0.5 10-24cm3
    Surface Tension: 60.2±5.0 dyne/cm
    Molar Volume: 271.4±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) =  3.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.26E-011  (Modified Grain method)
    Subcooled liquid VP: 9.14E-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):  3.562
       log Kow used: 3.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0974 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.24E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.692E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.71  (KowWin est)
  Log Kaw used:  -10.878  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.588
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9587
   Biowin2 (Non-Linear Model)     :   0.9950
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2216  (months      )
   Biowin4 (Primary Survey Model) :   3.5436  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1842
   Biowin6 (MITI Non-Linear Model):   0.0331
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7780
 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):  1.22E-006 Pa (9.14E-009 mm Hg)
  Log Koa (Koawin est  ): 14.588
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.46 
       Octanol/air (Koa) model:  95.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.3111 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.406 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): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  640.2
      Log Koc:  2.806 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.739E+001  L/mol-sec
  Kb Half-Life at pH 8:      11.071  hours  
  Kb Half-Life at pH 7:       4.613  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.159 (BCF = 144.3)
       log Kow used: 3.71 (estimated)

 Volatilization from Water:
    Henry LC:  3.24E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.435E+009  hours   (1.431E+008 days)
    Half-Life from Model Lake : 3.748E+010  hours   (1.561E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              18.76  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.53  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       0.000218        1.17         1000       
   Water     8.9             1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.3             1.3e+004     0          
     Persistence Time: 2.86e+003 hr

    Click to predict properties on the Chemicalize site


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