ChemSpider 2D Image | (1-{2-[(8aS)-2-(2-Amino-2-oxoethyl)-1,3-dioxohexahydroimidazo[1,5-a]pyrazin-7(1H)-yl]-2-oxoethyl}cyclopentyl)acetic acid | C17H24N4O6

(1-{2-[(8aS)-2-(2-Amino-2-oxoethyl)-1,3-dioxohexahydroimidazo[1,5-a]pyrazin-7(1H)-yl]-2-oxoethyl}cyclopentyl)acetic acid

  • Molecular FormulaC17H24N4O6
  • Average mass380.396 Da
  • Monoisotopic mass380.169586 Da
  • ChemSpider ID5988214

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(1-{2-[(8aS)-2-(2-Amino-2-oxoethyl)-1,3-dioxohexahydroimidazo[1,5-a]pyrazin-7(1H)-yl]-2-oxoethyl}cyclopentyl)acetic acid [ACD/IUPAC Name]
(1-{2-[(8aS)-2-(2-Amino-2-oxoethyl)-1,3-dioxohexahydroimidazo[1,5-a]pyrazin-7(1H)-yl]-2-oxoethyl}cyclopentyl)essigsäure [German] [ACD/IUPAC Name]
Acide (1-{2-[(8aS)-2-(2-amino-2-oxoéthyl)-1,3-dioxohexahydroimidazo[1,5-a]pyrazin-7(1H)-yl]-2-oxoéthyl}cyclopentyl)acétique [French] [ACD/IUPAC Name]
Cyclopentaneacetic acid, 1-[2-[(8aS)-2-(2-amino-2-oxoethyl)hexahydro-1,3-dioxoimidazo[1,5-a]pyrazin-7(1H)-yl]-2-oxoethyl]- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 677.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.5 mmHg at 25°C
Enthalpy of Vaporization: 108.3±6.0 kJ/mol
Flash Point: 363.3±34.3 °C
Index of Refraction: 1.631
Molar Refractivity: 92.0±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: -1.61
ACD/LogD (pH 5.5): -1.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.44
ACD/LogD (pH 7.4): -3.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 141 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 78.5±5.0 dyne/cm
Molar Volume: 258.2±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) =  -1.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  676.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.97E-016  (Modified Grain method)
    Subcooled liquid VP: 7.08E-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):  1563
       log Kow used: -1.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  59988 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.76E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.232E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.05  (KowWin est)
  Log Kaw used:  -23.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.093
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8755
   Biowin2 (Non-Linear Model)     :   0.8710
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4026  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9419  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3813
   Biowin6 (MITI Non-Linear Model):   0.0882
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1698
 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):  9.44E-011 Pa (7.08E-013 mm Hg)
  Log Koa (Koawin est  ): 22.093
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.18E+004 
       Octanol/air (Koa) model:  3.04E+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 =  56.7837 E-12 cm3/molecule-sec
      Half-Life =     0.188 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.260 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    :  295.7
      Log Koc:  2.471 

 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: -1.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.76E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.488E+021  hours   (2.703E+020 days)
    Half-Life from Model Lake : 7.078E+022  hours   (2.949E+021 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       6.8e-012        4.52         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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