ChemSpider 2D Image | 2-(4-Chlorophenyl)-2-oxoethyl 2-(3-methoxypropyl)-1,3-dioxo-5-isoindolinecarboxylate | C21H18ClNO6

2-(4-Chlorophenyl)-2-oxoethyl 2-(3-methoxypropyl)-1,3-dioxo-5-isoindolinecarboxylate

  • Molecular FormulaC21H18ClNO6
  • Average mass415.824 Da
  • Monoisotopic mass415.082275 Da
  • ChemSpider ID1309193

More details:

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

1H-Isoindole-5-carboxylic acid, 2,3-dihydro-2-(3-methoxypropyl)-1,3-dioxo-, 2-(4-chlorophenyl)-2-oxoethyl ester [ACD/Index Name]
2-(3-Méthoxypropyl)-1,3-dioxo-5-isoindolinecarboxylate de 2-(4-chlorophényl)-2-oxoéthyle [French] [ACD/IUPAC Name]
2-(4-Chlorophenyl)-2-oxoethyl 2-(3-methoxypropyl)-1,3-dioxo-5-isoindolinecarboxylate [ACD/IUPAC Name]
2-(4-Chlorophenyl)-2-oxoethyl 2-(3-methoxypropyl)-1,3-dioxoisoindoline-5-carboxylate
2-(4-Chlorophenyl)-2-oxoethyl 2,3-dihydro-2-(3-methoxypropyl)-1,3-dioxo-1H-isoindole-5-carboxylate
2-(4-Chlorphenyl)-2-oxoethyl-2-(3-methoxypropyl)-1,3-dioxo-5-isoindolincarboxylat [German] [ACD/IUPAC Name]
356091-98-0 [RN]
[2-(4-chlorophenyl)-2-oxoethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
2-(3-Methoxy-propyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid 2-(4-chloro-phenyl)-2-oxo-ethyl ester
2-(4-chlorophenyl)-2-oxoethyl 2-(3-methoxypropyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01904748 [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: 595.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.7±3.0 kJ/mol
    Flash Point: 313.8±30.1 °C
    Index of Refraction: 1.599
    Molar Refractivity: 104.2±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 3.92
    ACD/LogD (pH 5.5): 3.43
    ACD/BCF (pH 5.5): 239.12
    ACD/KOC (pH 5.5): 1754.78
    ACD/LogD (pH 7.4): 3.43
    ACD/BCF (pH 7.4): 239.12
    ACD/KOC (pH 7.4): 1754.78
    Polar Surface Area: 90 Å2
    Polarizability: 41.3±0.5 10-24cm3
    Surface Tension: 54.6±3.0 dyne/cm
    Molar Volume: 305.3±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) =  3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  605.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-013  (Modified Grain method)
    Subcooled liquid VP: 5.39E-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):  6.109
       log Kow used: 3.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.247 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.08E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.236E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (KowWin est)
  Log Kaw used:  -13.070  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.120
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2008
   Biowin2 (Non-Linear Model)     :   0.0089
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1827  (months      )
   Biowin4 (Primary Survey Model) :   3.2795  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1998
   Biowin6 (MITI Non-Linear Model):   0.0189
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6871
 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):  7.19E-009 Pa (5.39E-011 mm Hg)
  Log Koa (Koawin est  ): 16.120
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  417 
       Octanol/air (Koa) model:  3.24E+003 
   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 =  34.1818 E-12 cm3/molecule-sec
      Half-Life =     0.313 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.755 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    :  47.72
      Log Koc:  1.679 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.933E+001  L/mol-sec
  Kb Half-Life at pH 8:       9.958  hours  
  Kb Half-Life at pH 7:       4.149  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.806 (BCF = 6.394)
       log Kow used: 3.05 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.74E+011  hours   (2.392E+010 days)
    Half-Life from Model Lake : 6.262E+012  hours   (2.609E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               6.14  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.01  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       0.000311        7.51         1000       
   Water     10.5            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  0.296           1.3e+004     0          
     Persistence Time: 2.7e+003 hr

    Click to predict properties on the Chemicalize site


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