ChemSpider 2D Image | (2S,3S)-2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-4-methyl-1-oxo-1-(8-quinolinylamino)-3-pentanyl acetate | C25H23N3O5

(2S,3S)-2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-4-methyl-1-oxo-1-(8-quinolinylamino)-3-pentanyl acetate

  • Molecular FormulaC25H23N3O5
  • Average mass445.467 Da
  • Monoisotopic mass445.163757 Da
  • ChemSpider ID10020730

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S,3S)-1-(8-Chinolinylamino)-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-4-methyl-1-oxo-3-pentanyl-acetat [German] [ACD/IUPAC Name]
(2S,3S)-2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-4-methyl-1-oxo-1-(8-quinolinylamino)-3-pentanyl acetate [ACD/IUPAC Name]
Acétate de (2S,3S)-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-4-méthyl-1-oxo-1-(8-quinoléinylamino)-3-pentanyle [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 685.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.5±3.0 kJ/mol
Flash Point: 368.4±31.5 °C
Index of Refraction: 1.658
Molar Refractivity: 121.5±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.72
ACD/LogD (pH 5.5): 4.18
ACD/BCF (pH 5.5): 890.86
ACD/KOC (pH 5.5): 4497.50
ACD/LogD (pH 7.4): 4.18
ACD/BCF (pH 7.4): 891.53
ACD/KOC (pH 7.4): 4500.87
Polar Surface Area: 106 Å2
Polarizability: 48.2±0.5 10-24cm3
Surface Tension: 65.1±3.0 dyne/cm
Molar Volume: 329.8±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) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  715.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  313.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.85E-017  (Modified Grain method)
    Subcooled liquid VP: 6.61E-014 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):  0.5983
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.808 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.55E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.772E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  -17.838  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.848
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9198
   Biowin2 (Non-Linear Model)     :   0.9693
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3007  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6394  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2114
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2505
 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):  8.81E-012 Pa (6.61E-014 mm Hg)
  Log Koa (Koawin est  ): 21.848
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.4E+005 
       Octanol/air (Koa) model:  1.73E+009 
   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 = 114.6079 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.120 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    :  2.372E+004
      Log Koc:  4.375 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.580E-003  L/mol-sec
  Kb Half-Life at pH 8:       6.135  years  
  Kb Half-Life at pH 7:      61.347  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.388 (BCF = 244.3)
       log Kow used: 4.01 (estimated)

 Volatilization from Water:
    Henry LC:  3.55E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.481E+016  hours   (1.45E+015 days)
    Half-Life from Model Lake : 3.797E+017  hours   (1.582E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              30.52  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.20  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       8.49e-006       2.24         1000       
   Water     10.9            900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  2.64            8.1e+003     0          
     Persistence Time: 1.89e+003 hr

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