ChemSpider 2D Image | 3-Methylbutyl 4-{[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-4-methylpentanoyl]amino}benzoate | C26H30N2O5

3-Methylbutyl 4-{[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-4-methylpentanoyl]amino}benzoate

  • Molecular FormulaC26H30N2O5
  • Average mass450.527 Da
  • Monoisotopic mass450.215485 Da
  • ChemSpider ID2068213

More details:

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

3-Methylbutyl 4-{[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-4-methylpentanoyl]amino}benzoate [ACD/IUPAC Name]
3-Methylbutyl-4-{[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-4-methylpentanoyl]amino}benzoat [German] [ACD/IUPAC Name]
4-{[2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-4-méthylpentanoyl]amino}benzoate de 3-méthylbutyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[2-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)-4-methyl-1-oxopentyl]amino]-, 3-methylbutyl ester [ACD/Index Name]
3-methylbutyl 4-[2-(1,3-dioxobenzo[c]azolin-2-yl)-4-methylpentanoylamino]benzoate
isopentyl 4-(2-(1,3-dioxoisoindolin-2-yl)-4-methylpentanamido)benzoate
isopentyl 4-{[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-4-methylpentanoyl]amino}benzoate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 622.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.2±3.0 kJ/mol
Flash Point: 330.0±27.3 °C
Index of Refraction: 1.590
Molar Refractivity: 124.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 6.97
ACD/LogD (pH 5.5): 5.35
ACD/BCF (pH 5.5): 6855.42
ACD/KOC (pH 5.5): 19383.16
ACD/LogD (pH 7.4): 5.35
ACD/BCF (pH 7.4): 6855.41
ACD/KOC (pH 7.4): 19383.12
Polar Surface Area: 93 Å2
Polarizability: 49.5±0.5 10-24cm3
Surface Tension: 52.4±3.0 dyne/cm
Molar Volume: 369.9±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) =  5.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  685.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  299.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.67E-016  (Modified Grain method)
    Subcooled liquid VP: 4.19E-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):  0.01946
       log Kow used: 5.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.048132 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.33E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.118E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.72  (KowWin est)
  Log Kaw used:  -13.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.741
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9174
   Biowin2 (Non-Linear Model)     :   0.9671
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2895  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6321  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0942
   Biowin6 (MITI Non-Linear Model):   0.0059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0613
 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):  5.59E-011 Pa (4.19E-013 mm Hg)
  Log Koa (Koawin est  ): 18.741
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.37E+004 
       Octanol/air (Koa) model:  1.35E+006 
   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 =  40.2737 E-12 cm3/molecule-sec
      Half-Life =     0.266 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.187 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    :  3481
      Log Koc:  3.542 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.204E-002  L/mol-sec
  Kb Half-Life at pH 8:     250.370  days   
  Kb Half-Life at pH 7:       6.855  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.701 (BCF = 5018)
       log Kow used: 5.72 (estimated)

 Volatilization from Water:
    Henry LC:  2.33E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.334E+011  hours   (2.222E+010 days)
    Half-Life from Model Lake : 5.819E+012  hours   (2.424E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              90.50  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.74  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       0.033           6.37         1000       
   Water     4.68            900          1000       
   Soil      50.8            1.8e+003     1000       
   Sediment  44.5            8.1e+003     0          
     Persistence Time: 2.74e+003 hr

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