ChemSpider 2D Image | Ethyl 3-(2-chlorophenyl)-3-{[6-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)hexanoyl]amino}propanoate | C25H27ClN2O5

Ethyl 3-(2-chlorophenyl)-3-{[6-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)hexanoyl]amino}propanoate

  • Molecular FormulaC25H27ClN2O5
  • Average mass470.945 Da
  • Monoisotopic mass470.160858 Da
  • ChemSpider ID2825268

More details:






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

3-(2-Chlorophényl)-3-{[6-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)hexanoyl]amino}propanoate d'éthyle [French] [ACD/IUPAC Name]
Benzenepropanoic acid, 2-chloro-β-[[6-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)-1-oxohexyl]amino]-, ethyl ester [ACD/Index Name]
Ethyl 3-(2-chlorophenyl)-3-{[6-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)hexanoyl]amino}propanoate [ACD/IUPAC Name]
Ethyl-3-(2-chlorphenyl)-3-{[6-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)hexanoyl]amino}propanoat [German] [ACD/IUPAC Name]
3-(2-Chloro-phenyl)-3-[6-(1,3-dioxo-1,3-dihydro-isoindol-2-yl)-hexanoylamino]-propionic acid ethyl ester
ethyl 3-[6-(1,3-dioxobenzo[c]azolin-2-yl)hexanoylamino]-3-(2-chlorophenyl)propanoate

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

A2809/0118791 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 661.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.3±3.0 kJ/mol
Flash Point: 353.9±31.5 °C
Index of Refraction: 1.579
Molar Refractivity: 123.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 4.51
ACD/LogD (pH 5.5): 4.27
ACD/BCF (pH 5.5): 1028.71
ACD/KOC (pH 5.5): 4986.52
ACD/LogD (pH 7.4): 4.27
ACD/BCF (pH 7.4): 1028.71
ACD/KOC (pH 7.4): 4986.52
Polar Surface Area: 93 Å2
Polarizability: 48.9±0.5 10-24cm3
Surface Tension: 52.0±3.0 dyne/cm
Molar Volume: 371.5±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) =  4.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  706.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  308.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.5E-017  (Modified Grain method)
    Subcooled liquid VP: 1.14E-013 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):  0.09707
       log Kow used: 4.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.066472 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.83E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.788E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.75  (KowWin est)
  Log Kaw used:  -15.623  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.373
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7252
   Biowin2 (Non-Linear Model)     :   0.7458
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0378  (months      )
   Biowin4 (Primary Survey Model) :   3.4373  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1899
   Biowin6 (MITI Non-Linear Model):   0.0239
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5902
 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):  1.52E-011 Pa (1.14E-013 mm Hg)
  Log Koa (Koawin est  ): 20.373
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.97E+005 
       Octanol/air (Koa) model:  5.79E+007 
   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 =  47.5793 E-12 cm3/molecule-sec
      Half-Life =     0.225 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.698 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    :  2.083E+004
      Log Koc:  4.319 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.685E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.303  years  
  Kb Half-Life at pH 7:      13.034  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.955 (BCF = 900.8)
       log Kow used: 4.75 (estimated)

 Volatilization from Water:
    Henry LC:  5.83E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.179E+014  hours   (9.081E+012 days)
    Half-Life from Model Lake : 2.378E+015  hours   (9.906E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              68.23  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.62  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       0.000454        5.4          1000       
   Water     7.04            1.44e+003    1000       
   Soil      80.6            2.88e+003    1000       
   Sediment  12.3            1.3e+004     0          
     Persistence Time: 3.25e+003 hr




                    

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