ChemSpider 2D Image | 4-Chlorobenzyl 4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)butanoate | C19H16ClNO4

4-Chlorobenzyl 4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)butanoate

  • Molecular FormulaC19H16ClNO4
  • Average mass357.788 Da
  • Monoisotopic mass357.076782 Da
  • ChemSpider ID1281453

More details:

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

2H-Isoindole-2-butanoic acid, 1,3-dihydro-1,3-dioxo-, (4-chlorophenyl)methyl ester [ACD/Index Name]
4-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)butanoate de 4-chlorobenzyle [French] [ACD/IUPAC Name]
4-Chlorbenzyl-4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)butanoat [German] [ACD/IUPAC Name]
4-Chlorobenzyl 4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)butanoate [ACD/IUPAC Name]
(4-chlorophenyl)methyl 4-(1,3-dioxobenzo[c]azolin-2-yl)butanoate
4-chlorobenzyl 4-(1,3-dioxoisoindolin-2-yl)butanoate
786662-34-8 [RN]

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

ZINC01787456 [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: 504.8±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.4±3.0 kJ/mol
Flash Point: 259.1±25.9 °C
Index of Refraction: 1.609
Molar Refractivity: 92.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.39
ACD/LogD (pH 5.5): 4.00
ACD/BCF (pH 5.5): 641.32
ACD/KOC (pH 5.5): 3555.53
ACD/LogD (pH 7.4): 4.00
ACD/BCF (pH 7.4): 641.32
ACD/KOC (pH 7.4): 3555.53
Polar Surface Area: 64 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 55.6±3.0 dyne/cm
Molar Volume: 265.8±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) =  4.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.39E-012  (Modified Grain method)
    Subcooled liquid VP: 1.71E-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):  1.002
       log Kow used: 4.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18666 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.63E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.412E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.38  (KowWin est)
  Log Kaw used:  -9.638  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.018
      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)    :   0.1559
   Biowin6 (MITI Non-Linear Model):   0.0307
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0871
 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):  2.28E-007 Pa (1.71E-009 mm Hg)
  Log Koa (Koawin est  ): 14.018
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.2 
       Octanol/air (Koa) model:  25.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.3940 E-12 cm3/molecule-sec
      Half-Life =     0.421 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.054 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    :  1592
      Log Koc:  3.202 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.098E-001  L/mol-sec
  Kb Half-Life at pH 8:      38.228  days   
  Kb Half-Life at pH 7:       1.047  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.676 (BCF = 474)
       log Kow used: 4.38 (estimated)

 Volatilization from Water:
    Henry LC:  5.63E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.967E+008  hours   (8.196E+006 days)
    Half-Life from Model Lake : 2.146E+009  hours   (8.941E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              49.60  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    49.12  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       0.0278          10.1         1000       
   Water     10.7            900          1000       
   Soil      83.2            1.8e+003     1000       
   Sediment  6.11            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

Click to predict properties on the Chemicalize site


Advertisement