ChemSpider 2D Image | 4-Chloro-3,5-dimethylphenyl 2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoate | C19H16ClNO4

4-Chloro-3,5-dimethylphenyl 2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoate

  • Molecular FormulaC19H16ClNO4
  • Average mass357.788 Da
  • Monoisotopic mass357.076782 Da
  • ChemSpider ID2068687

More details:

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

2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoate de 4-chloro-3,5-diméthylphényle [French] [ACD/IUPAC Name]
2H-Isoindole-2-acetic acid, 1,3-dihydro-α-methyl-1,3-dioxo-, 4-chloro-3,5-dimethylphenyl ester [ACD/Index Name]
4-Chlor-3,5-dimethylphenyl-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoat [German] [ACD/IUPAC Name]
4-Chloro-3,5-dimethylphenyl 2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoate [ACD/IUPAC Name]
433701-42-9 [RN]
4-chloro-3,5-dimethylphenyl 2-(1,3-dioxobenzo[c]azolin-2-yl)propanoate
4-chloro-3,5-dimethylphenyl 2-(1,3-dioxoisoindolin-2-yl)propanoate

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

AE-641/40792833 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 497.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.5±3.0 kJ/mol
Flash Point: 254.5±28.7 °C
Index of Refraction: 1.615
Molar Refractivity: 92.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.76
ACD/LogD (pH 5.5): 4.45
ACD/BCF (pH 5.5): 1427.49
ACD/KOC (pH 5.5): 6304.39
ACD/LogD (pH 7.4): 4.45
ACD/BCF (pH 7.4): 1427.49
ACD/KOC (pH 7.4): 6304.39
Polar Surface Area: 64 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 54.8±3.0 dyne/cm
Molar Volume: 264.7±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) =  4.42

 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):  0.9282
       log Kow used: 4.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.33008 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.72E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.912E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.42  (KowWin est)
  Log Kaw used:  -7.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.135
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6783
   Biowin2 (Non-Linear Model)     :   0.7588
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1924  (months      )
   Biowin4 (Primary Survey Model) :   3.2581  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0796
   Biowin6 (MITI Non-Linear Model):   0.0131
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9559
 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  ): 12.135
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.69 
       Octanol/air (Koa) model:  0.335 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.964 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.6557 E-12 cm3/molecule-sec
      Half-Life =     0.472 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.665 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    :  1171
      Log Koc:  3.069 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.673E-001  L/mol-sec
  Kb Half-Life at pH 8:      12.022  days   
  Kb Half-Life at pH 7:     120.222  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.706 (BCF = 507.8)
       log Kow used: 4.42 (estimated)

 Volatilization from Water:
    Henry LC:  4.72E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.346E+006  hours   (9.776E+004 days)
    Half-Life from Model Lake :  2.56E+007  hours   (1.067E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              51.76  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.27  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       0.134           11.3         1000       
   Water     10.1            1.44e+003    1000       
   Soil      81.5            2.88e+003    1000       
   Sediment  8.25            1.3e+004     0          
     Persistence Time: 2.24e+003 hr

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