ChemSpider 2D Image | MFCD02073454 | C25H28N2O5

MFCD02073454

  • Molecular FormulaC25H28N2O5
  • Average mass436.500 Da
  • Monoisotopic mass436.199829 Da
  • ChemSpider ID4391174

More details:

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

ETHYL 2-{[2-(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL)-3-PHENYLPROPANOYL]AMINO}-4-METHYLPENTANOATE
Ethyl N-[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-phenylpropanoyl]leucinate [ACD/IUPAC Name]
Ethyl-N-[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-phenylpropanoyl]leucinat [German] [ACD/IUPAC Name]
Leucine, N-[2-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)-1-oxo-3-phenylpropyl]-, ethyl ester [ACD/Index Name]
MFCD02073454
N-[2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-phénylpropanoyl]leucinate d'éthyle [French] [ACD/IUPAC Name]
ETHYL 2-([2-(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL)-3-PHENYLPROPANOYL]AMINO)-4-METHYLPENTANOATE
ethyl 2-(2-(1,3-dioxoisoindolin-2-yl)-3-phenylpropanamido)-4-methylpentanoate
ethyl 2-[2-(1,3-dioxobenzo[c]azolidin-2-yl)-3-phenylpropanoylamino]-4-methylpentanoate

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

BIM-0003584.P001 [DBID]
CBMicro_003803 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 613.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.1±3.0 kJ/mol
Flash Point: 325.0±31.5 °C
Index of Refraction: 1.576
Molar Refractivity: 118.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.21
ACD/LogD (pH 5.5): 4.35
ACD/BCF (pH 5.5): 1194.27
ACD/KOC (pH 5.5): 5548.68
ACD/LogD (pH 7.4): 4.35
ACD/BCF (pH 7.4): 1194.27
ACD/KOC (pH 7.4): 5548.68
Polar Surface Area: 93 Å2
Polarizability: 46.9±0.5 10-24cm3
Surface Tension: 51.2±3.0 dyne/cm
Molar Volume: 357.6±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) =  4.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  673.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.75E-016  (Modified Grain method)
    Subcooled liquid VP: 8.53E-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):  0.2843
       log Kow used: 4.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.85122 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.13E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.768E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.45  (KowWin est)
  Log Kaw used:  -12.893  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.343
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1068
   Biowin2 (Non-Linear Model)     :   0.9974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2677  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5887  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1498
   Biowin6 (MITI Non-Linear Model):   0.0057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0067
 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):  1.14E-010 Pa (8.53E-013 mm Hg)
  Log Koa (Koawin est  ): 17.343
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.64E+004 
       Octanol/air (Koa) model:  5.41E+004 
   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 =  45.9028 E-12 cm3/molecule-sec
      Half-Life =     0.233 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.796 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    :  1.012E+004
      Log Koc:  4.005 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.249E-005  L/mol-sec
  Kb Half-Life at pH 8:     675.915  years  
  Kb Half-Life at pH 7:    6759.149  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.730 (BCF = 537.3)
       log Kow used: 4.45 (estimated)

 Volatilization from Water:
    Henry LC:  3.13E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.908E+011  hours   (1.628E+010 days)
    Half-Life from Model Lake : 4.263E+012  hours   (1.776E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              53.37  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.87  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       0.0372          5.59         1000       
   Water     11.1            900          1000       
   Soil      81.5            1.8e+003     1000       
   Sediment  7.41            8.1e+003     0          
     Persistence Time: 1.76e+003 hr

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