ChemSpider 2D Image | 3-(1,3-Dioxooctahydro-2H-isoindol-2-yl)phenyl 4-chlorobenzoate | C21H18ClNO4

3-(1,3-Dioxooctahydro-2H-isoindol-2-yl)phenyl 4-chlorobenzoate

  • Molecular FormulaC21H18ClNO4
  • Average mass383.825 Da
  • Monoisotopic mass383.092438 Da
  • ChemSpider ID2676055

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

3-(1,3-Dioxooctahydro-2H-isoindol-2-yl)phenyl 4-chlorobenzoate [ACD/IUPAC Name]
3-(1,3-Dioxooctahydro-2H-isoindol-2-yl)phenyl-4-chlorbenzoat [German] [ACD/IUPAC Name]
4-Chlorobenzoate de 3-(1,3-dioxooctahydro-2H-isoindol-2-yl)phényle [French] [ACD/IUPAC Name]
Benzoic acid, 4-chloro-, 3-(octahydro-1,3-dioxo-2H-isoindol-2-yl)phenyl ester [ACD/Index Name]
[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 4-chlorobenzoate
3-(1,3-dioxohexahydro-1H-isoindol-2(3H)-yl)phenyl 4-chlorobenzoate
3-[(3aR,7aS)-1,3-Dioxooctahydro-2H-isoindol-2-yl]phenyl 4-chlorobenzoate [ACD/IUPAC Name]
348123-38-6 [RN]
4-Chloro-benzoic acid 3-(1,3-dioxo-octahydro-isoindol-2-yl)-phenyl ester
AC1MPC71
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-918/12221140 [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: 631.0±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.3±3.0 kJ/mol
    Flash Point: 335.4±27.3 °C
    Index of Refraction: 1.619
    Molar Refractivity: 99.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.67
    ACD/LogD (pH 5.5): 3.64
    ACD/BCF (pH 5.5): 347.01
    ACD/KOC (pH 5.5): 2290.77
    ACD/LogD (pH 7.4): 3.64
    ACD/BCF (pH 7.4): 347.01
    ACD/KOC (pH 7.4): 2290.77
    Polar Surface Area: 64 Å2
    Polarizability: 39.5±0.5 10-24cm3
    Surface Tension: 54.5±3.0 dyne/cm
    Molar Volume: 284.3±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) =  3.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-012  (Modified Grain method)
    Subcooled liquid VP: 3.87E-010 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):  6.885
       log Kow used: 3.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.40614 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.15E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.122E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.22  (KowWin est)
  Log Kaw used:  -7.890  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.110
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5566
   Biowin2 (Non-Linear Model)     :   0.4067
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2846  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3576  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0897
   Biowin6 (MITI Non-Linear Model):   0.0092
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5589
 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):  5.16E-008 Pa (3.87E-010 mm Hg)
  Log Koa (Koawin est  ): 11.110
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  58.1 
       Octanol/air (Koa) model:  0.0316 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.717 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.7768 E-12 cm3/molecule-sec
      Half-Life =     0.308 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.691 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    :  7073
      Log Koc:  3.850 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.178E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.524  days   
  Kb Half-Life at pH 7:      25.240  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.778 (BCF = 59.93)
       log Kow used: 3.22 (estimated)

 Volatilization from Water:
    Henry LC:  3.15E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.641E+006  hours   (1.517E+005 days)
    Half-Life from Model Lake : 3.972E+007  hours   (1.655E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               8.06  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.92  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       0.201           7.38         1000       
   Water     16.5            900          1000       
   Soil      82.7            1.8e+003     1000       
   Sediment  0.618           8.1e+003     0          
     Persistence Time: 1.22e+003 hr

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