ChemSpider 2D Image | [(2S,5S)-5-Isopropyl-3,6-dioxo-2-piperazinyl]acetic acid | C9H14N2O4

[(2S,5S)-5-Isopropyl-3,6-dioxo-2-piperazinyl]acetic acid

  • Molecular FormulaC9H14N2O4
  • Average mass214.219 Da
  • Monoisotopic mass214.095352 Da
  • ChemSpider ID117485

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

[(2S,5S)-5-Isopropyl-3,6-dioxo-2-piperazinyl]acetic acid [ACD/IUPAC Name]
[(2S,5S)-5-Isopropyl-3,6-dioxo-2-piperazinyl]essigsäure [German] [ACD/IUPAC Name]
2-Piperazineacetic acid, 5-(1-methylethyl)-3,6-dioxo-, (2S,5S)- [ACD/Index Name]
Acide [(2S,5S)-5-isopropyl-3,6-dioxo-2-pipérazinyl]acétique [French] [ACD/IUPAC Name]
2-((2S,5S)-5-isopropyl-3,6-dioxopiperazin-2-yl)acetic acid
2-[(2S,5S)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]acetic acid
2-Piperazineacetic acid, 3,6-dioxo-5-isopropyl-, (2S-cis)-
2-Piperazineacetic acid, 5-(1-methylethyl)-3,6-dioxo-, (2S-cis)-
2-Piperazineaceticacid, 5-(1-methylethyl)-3,6-dioxo-, (2S,5S)-
3,6-Dioxo-5-isopropyl-2-piperazineacetic acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 593.2±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.6 mmHg at 25°C
    Enthalpy of Vaporization: 96.6±6.0 kJ/mol
    Flash Point: 312.6±25.9 °C
    Index of Refraction: 1.482
    Molar Refractivity: 50.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -1.32
    ACD/LogD (pH 5.5): -2.61
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -4.32
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 96 Å2
    Polarizability: 19.9±0.5 10-24cm3
    Surface Tension: 40.6±3.0 dyne/cm
    Molar Volume: 175.8±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) =  -1.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-009  (Modified Grain method)
    Subcooled liquid VP: 8.37E-008 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):  6.612e+004
       log Kow used: -1.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.96E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.604E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.83  (KowWin est)
  Log Kaw used:  -11.791  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.961
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1385
   Biowin2 (Non-Linear Model)     :   0.9975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9820  (weeks       )
   Biowin4 (Primary Survey Model) :   4.3351  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5337
   Biowin6 (MITI Non-Linear Model):   0.3446
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3330
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.12E-005 Pa (8.37E-008 mm Hg)
  Log Koa (Koawin est  ): 9.961
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.269 
       Octanol/air (Koa) model:  0.00224 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.907 
       Mackay model           :  0.956 
       Octanol/air (Koa) model:  0.152 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.8276 E-12 cm3/molecule-sec
      Half-Life =     0.290 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.485 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.931 (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: -1.83 (estimated)

 Volatilization from Water:
    Henry LC:  3.96E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.164E+010  hours   (9.016E+008 days)
    Half-Life from Model Lake : 2.361E+011  hours   (9.836E+009 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       1.42e-005       6.97         1000       
   Water     39              360          1000       
   Soil      60.9            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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