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Search term: FLEIXAMKZLLEDY (Found by InChIKey (skeleton match))
ChemSpider 2D Image | MFCD01024828 | C19H16ClNO4

MFCD01024828

  • Molecular FormulaC19H16ClNO4
  • Average mass357.788 Da
  • Monoisotopic mass357.076782 Da
  • ChemSpider ID852467

More details:

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

1H-Isoindole-5-carboxylic acid, 2-(3-chlorophenyl)-2,3-dihydro-1,3-dioxo-, 2-methylpropyl ester [ACD/Index Name]
2-(3-Chlorophényl)-1,3-dioxo-5-isoindolinecarboxylate d'isobutyle [French] [ACD/IUPAC Name]
Isobutyl 2-(3-chlorophenyl)-1,3-dioxo-5-isoindolinecarboxylate [ACD/IUPAC Name]
Isobutyl 2-(3-chlorophenyl)-1,3-dioxoisoindoline-5-carboxylate
Isobutyl-2-(3-chlorphenyl)-1,3-dioxo-5-isoindolincarboxylat [German] [ACD/IUPAC Name]
MFCD01024828
2-(3-Chloro-phenyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid isobutyl ester
2-(3-CL-PH)-1,3-DIOXO-2,3-DIHYDRO-1H-ISOINDOLE-5-CARBOXYLIC ACID ISOBUTYL ESTER
2-methylpropyl 2-(3-chlorophenyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylate

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

AK-918/11239056 [DBID]
ZINC00630001 [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: 524.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.8±3.0 kJ/mol
Flash Point: 270.8±32.9 °C
Index of Refraction: 1.612
Molar Refractivity: 92.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.38
ACD/LogD (pH 5.5): 3.78
ACD/BCF (pH 5.5): 439.83
ACD/KOC (pH 5.5): 2714.36
ACD/LogD (pH 7.4): 3.78
ACD/BCF (pH 7.4): 439.83
ACD/KOC (pH 7.4): 2714.36
Polar Surface Area: 64 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 53.9±3.0 dyne/cm
Molar Volume: 266.5±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) =  3.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.56E-011  (Modified Grain method)
    Subcooled liquid VP: 2.59E-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):  2.665
       log Kow used: 3.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.087571 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.88E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.756E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.89  (KowWin est)
  Log Kaw used:  -7.619  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.509
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5690
   Biowin2 (Non-Linear Model)     :   0.4980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3421  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3951  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0547
   Biowin6 (MITI Non-Linear Model):   0.0125
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3614
 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):  3.45E-007 Pa (2.59E-009 mm Hg)
  Log Koa (Koawin est  ): 11.509
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.69 
       Octanol/air (Koa) model:  0.0793 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.864 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.5356 E-12 cm3/molecule-sec
      Half-Life =     0.790 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.483 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  284.6
      Log Koc:  2.454 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.375E-001  L/mol-sec
  Kb Half-Life at pH 8:      12.583  days   
  Kb Half-Life at pH 7:     125.829  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.293 (BCF = 196.2)
       log Kow used: 3.89 (estimated)

 Volatilization from Water:
    Henry LC:  5.88E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.883E+006  hours   (7.848E+004 days)
    Half-Life from Model Lake : 2.055E+007  hours   (8.561E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              25.31  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    25.02  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       0.274           19           1000       
   Water     13.7            900          1000       
   Soil      83.6            1.8e+003     1000       
   Sediment  2.49            8.1e+003     0          
     Persistence Time: 1.44e+003 hr

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