Found 296 results

Search term: MF = 'C_{19}H_{12}N_{2}O_{4}'
ChemSpider 2D Image | 4-(4-Methyl-1,3-dioxo-1,3-dihydro-2H-pyrrolo[3,4-c]quinolin-2-yl)benzoic acid | C19H12N2O4

4-(4-Methyl-1,3-dioxo-1,3-dihydro-2H-pyrrolo[3,4-c]quinolin-2-yl)benzoic acid

  • Molecular FormulaC19H12N2O4
  • Average mass332.310 Da
  • Monoisotopic mass332.079712 Da
  • ChemSpider ID611299

More details:

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

4-(4-Methyl-1,3-dioxo-1,3-dihydro-2H-pyrrolo[3,4-c]chinolin-2-yl)benzoesäure [German] [ACD/IUPAC Name]
4-(4-Methyl-1,3-dioxo-1,3-dihydro-2H-pyrrolo[3,4-c]quinolin-2-yl)benzoic acid [ACD/IUPAC Name]
Acide 4-(4-méthyl-1,3-dioxo-1,3-dihydro-2H-pyrrolo[3,4-c]quinoléin-2-yl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-(1,3-dihydro-4-methyl-1,3-dioxo-2H-pyrrolo[3,4-c]quinolin-2-yl)- [ACD/Index Name]
313483-03-3 [RN]
4-(4-Methyl-1,3-dioxo-1,3-dihydro-pyrrolo[3,4-c]quinolin-2-yl)-benzoic acid
4-(4-methyl-1,3-dioxoazolidino[3,4-c]quinolin-2-yl)benzoic acid
4-(4-METHYL-1,3-DIOXOPYRROLO[3,4-C]QUINOLIN-2-YL)BENZOIC ACID

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

A2143/0089959 [DBID]
BAS 03355462 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 618.9±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 96.5±3.0 kJ/mol
    Flash Point: 328.1±34.3 °C
    Index of Refraction: 1.739
    Molar Refractivity: 89.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.40
    ACD/LogD (pH 5.5): 0.99
    ACD/BCF (pH 5.5): 1.58
    ACD/KOC (pH 5.5): 19.93
    ACD/LogD (pH 7.4): -0.55
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 88 Å2
    Polarizability: 35.6±0.5 10-24cm3
    Surface Tension: 77.9±3.0 dyne/cm
    Molar Volume: 222.9±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) =  2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  614.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.84E-014  (Modified Grain method)
    Subcooled liquid VP: 3.03E-011 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):  49.01
       log Kow used: 2.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.4759 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.103E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.59  (KowWin est)
  Log Kaw used:  -14.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.805
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8209
   Biowin2 (Non-Linear Model)     :   0.7840
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4778  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3075  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2077
   Biowin6 (MITI Non-Linear Model):   0.0337
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0336
 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):  4.04E-009 Pa (3.03E-011 mm Hg)
  Log Koa (Koawin est  ): 16.805
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  743 
       Octanol/air (Koa) model:  1.57E+004 
   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 =  13.2270 E-12 cm3/molecule-sec
      Half-Life =     0.809 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.704 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    :  117.1
      Log Koc:  2.068 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.163E+012  hours   (2.985E+011 days)
    Half-Life from Model Lake : 7.814E+013  hours   (3.256E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.27  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       6.55e-005       19.4         1000       
   Water     15.2            900          1000       
   Soil      84.6            1.8e+003     1000       
   Sediment  0.148           8.1e+003     0          
     Persistence Time: 1.68e+003 hr

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