ChemSpider 2D Image | N-{3-[(10aS)-1,3-Dioxo-1,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-2(3H)-yl]propanoyl}-L-serine | C17H19N3O6

N-{3-[(10aS)-1,3-Dioxo-1,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-2(3H)-yl]propanoyl}-L-serine

  • Molecular FormulaC17H19N3O6
  • Average mass361.349 Da
  • Monoisotopic mass361.127380 Da
  • ChemSpider ID5446016

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

L-Serine, N-[1-oxo-3-[(10aS)-1,5,10,10a-tetrahydro-1,3-dioxoimidazo[1,5-b]isoquinolin-2(3H)-yl]propyl]- [ACD/Index Name]
N-{3-[(10aS)-1,3-Dioxo-1,5,10,10a-tetrahydroimidazo[1,5-b]isochinolin-2(3H)-yl]propanoyl}-L-serin [German] [ACD/IUPAC Name]
N-{3-[(10aS)-1,3-Dioxo-1,5,10,10a-tétrahydroimidazo[1,5-b]isoquinoléin-2(3H)-yl]propanoyl}-L-sérine [French] [ACD/IUPAC Name]
N-{3-[(10aS)-1,3-Dioxo-1,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-2(3H)-yl]propanoyl}-L-serine [ACD/IUPAC Name]
(2S)-2-[3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoylamino]-3-hydroxypropanoic acid
(S)-2-(3-((S)-1,3-dioxo-10,10a-dihydroimidazo[1,5-b]isoquinolin-2(1H,3H,5H)-yl)propanamido)-3-hydroxypropanoic acid
956397-82-3 [RN]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.671
    Molar Refractivity: 88.5±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: -1.37
    ACD/LogD (pH 5.5): -2.75
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.79
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 127 Å2
    Polarizability: 35.1±0.5 10-24cm3
    Surface Tension: 83.4±5.0 dyne/cm
    Molar Volume: 236.6±5.0 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) =  -1.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  669.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-018  (Modified Grain method)
    Subcooled liquid VP: 9.29E-016 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):  2094
       log Kow used: -1.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29267 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.48E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.293E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.06  (KowWin est)
  Log Kaw used:  -22.412  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.352
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0718
   Biowin2 (Non-Linear Model)     :   0.9482
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7961  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9783  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1375
   Biowin6 (MITI Non-Linear Model):   0.0268
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0285
 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):  1.24E-013 Pa (9.29E-016 mm Hg)
  Log Koa (Koawin est  ): 21.352
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.42E+007 
       Octanol/air (Koa) model:  5.52E+008 
   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 =  53.3856 E-12 cm3/molecule-sec
      Half-Life =     0.200 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.404 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    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.06 (estimated)

 Volatilization from Water:
    Henry LC:  9.48E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.174E+021  hours   (4.892E+019 days)
    Half-Life from Model Lake : 1.281E+022  hours   (5.336E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       4.59e-008       4.81         1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


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