ChemSpider 2D Image | (1,3-Dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)(phenyl)acetic acid | C20H13NO4

(1,3-Dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)(phenyl)acetic acid

  • Molecular FormulaC20H13NO4
  • Average mass331.322 Da
  • Monoisotopic mass331.084473 Da
  • ChemSpider ID2153451

More details:

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

(1,3-Dioxo-1H-benzo[de]isochinolin-2(3H)-yl)(phenyl)essigsäure [German] [ACD/IUPAC Name]
(1,3-Dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)(phenyl)acetic acid [ACD/IUPAC Name]
1H-Benz[de]isoquinoline-2(3H)-acetic acid, 1,3-dioxo-α-phenyl- [ACD/Index Name]
Acide (1,3-dioxo-1H-benzo[de]isoquinoléin-2(3H)-yl)(phényl)acétique [French] [ACD/IUPAC Name]
(1,3-Dioxo-1H,3H-benzo[de]isoquinolin-2-yl)-phenyl-acetic acid
2-(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)-2-phenylacetic acid
2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2-phenylacetic acid
337471-36-0 [RN]
5962-66-3 [RN]

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

BAS 01306579 [DBID]
BIM-0008824.P001 [DBID]
CBMicro_008913 [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: 569.0±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 89.8±3.0 kJ/mol
    Flash Point: 297.9±28.2 °C
    Index of Refraction: 1.733
    Molar Refractivity: 90.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.81
    ACD/LogD (pH 5.5): 0.92
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 6.23
    ACD/LogD (pH 7.4): -0.35
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 75 Å2
    Polarizability: 36.0±0.5 10-24cm3
    Surface Tension: 75.2±3.0 dyne/cm
    Molar Volume: 226.9±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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  602.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-013  (Modified Grain method)
    Subcooled liquid VP: 6.4E-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):  1.423
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5266 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.62E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.239E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -11.970  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.060
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7906
   Biowin2 (Non-Linear Model)     :   0.6783
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8536  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7602  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0118
   Biowin6 (MITI Non-Linear Model):   0.0131
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2244
 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):  8.53E-009 Pa (6.4E-011 mm Hg)
  Log Koa (Koawin est  ): 15.060
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  352 
       Octanol/air (Koa) model:  282 
   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 =  34.4110 E-12 cm3/molecule-sec
      Half-Life =     0.311 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.730 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    :  599.3
      Log Koc:  2.778 

 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: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.068E+010  hours   (1.695E+009 days)
    Half-Life from Model Lake : 4.437E+011  hours   (1.849E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               6.53  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  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       0.0111          7.46         1000       
   Water     16.8            360          1000       
   Soil      82.8            720          1000       
   Sediment  0.333           3.24e+003    0          
     Persistence Time: 768 hr

    Click to predict properties on the Chemicalize site


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