ChemSpider 2D Image | MFCD00266245 | C27H29N3O5

MFCD00266245

  • Molecular FormulaC27H29N3O5
  • Average mass475.536 Da
  • Monoisotopic mass475.210724 Da
  • ChemSpider ID2066877

More details:

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

Ethyl N-[6-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)hexanoyl]tryptophanate [ACD/IUPAC Name]
Ethyl-N-[6-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)hexanoyl]tryptophanat [German] [ACD/IUPAC Name]
MFCD00266245
N-[6-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)hexanoyl]tryptophanate d'éthyle [French] [ACD/IUPAC Name]
Tryptophan, N-[6-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)-1-oxohexyl]-, ethyl ester [ACD/Index Name]
2-(6-(1,3-DIOXO-ISOINDOL-YL)-HEXANOYLAMINO)-3-(INDOL-YL)-PROPIONIC ACID ET ESTER
ethyl 2-(6-(1,3-dioxoisoindolin-2-yl)hexanamido)-3-(1H-indol-3-yl)propanoate
ethyl 2-[6-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)hexanamido]-3-(1H-indol-3-yl)propanoate
ethyl 2-[6-(1,3-dioxobenzo[c]azolidin-2-yl)hexanoylamino]-3-indol-3-ylpropanoate
RXSLKOLABQRNSG-UHFFFAOYSA-N

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

AF-399/32479023 [DBID]
ChemDiv1_000982 [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: 717.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 104.9±3.0 kJ/mol
    Flash Point: 388.0±32.9 °C
    Index of Refraction: 1.621
    Molar Refractivity: 130.8±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 0
    ACD/LogP: 3.93
    ACD/LogD (pH 5.5): 3.89
    ACD/BCF (pH 5.5): 529.97
    ACD/KOC (pH 5.5): 3101.84
    ACD/LogD (pH 7.4): 3.89
    ACD/BCF (pH 7.4): 529.97
    ACD/KOC (pH 7.4): 3101.84
    Polar Surface Area: 109 Å2
    Polarizability: 51.8±0.5 10-24cm3
    Surface Tension: 58.3±3.0 dyne/cm
    Molar Volume: 371.6±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) =  4.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  770.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  338.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.74E-019  (Modified Grain method)
    Subcooled liquid VP: 2.12E-015 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):  0.1068
       log Kow used: 4.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.092329 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.58E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.363E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.66  (KowWin est)
  Log Kaw used:  -17.977  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.637
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9601
   Biowin2 (Non-Linear Model)     :   0.9735
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1594  (months      )
   Biowin4 (Primary Survey Model) :   3.5275  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0322
   Biowin6 (MITI Non-Linear Model):   0.0119
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6301
 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):  2.83E-013 Pa (2.12E-015 mm Hg)
  Log Koa (Koawin est  ): 22.637
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06E+007 
       Octanol/air (Koa) model:  1.06E+010 
   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 = 239.9708 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.535 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    :  7.743E+004
      Log Koc:  4.889 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.371E-002  L/mol-sec
  Kb Half-Life at pH 8:     183.520  days   
  Kb Half-Life at pH 7:       5.024  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.891 (BCF = 778)
       log Kow used: 4.66 (estimated)

 Volatilization from Water:
    Henry LC:  2.58E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.949E+016  hours   (2.062E+015 days)
    Half-Life from Model Lake : 5.399E+017  hours   (2.249E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              64.10  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.52  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       0.000136        1.07         1000       
   Water     7.3             1.44e+003    1000       
   Soil      82.3            2.88e+003    1000       
   Sediment  10.4            1.3e+004     0          
     Persistence Time: 3.18e+003 hr

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