ChemSpider 2D Image | (1-isobutyl-3-oxo-2-piperazinyl)acetic acid | C10H18N2O3

(1-isobutyl-3-oxo-2-piperazinyl)acetic acid

  • Molecular FormulaC10H18N2O3
  • Average mass214.262 Da
  • Monoisotopic mass214.131744 Da
  • ChemSpider ID2524108

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

(1-isobutyl-3-oxo-2-piperazinyl)acetic acid
(1-Isobutyl-3-oxopiperazin-1-ium-2-yl)acetat [German] [ACD/IUPAC Name]
(1-Isobutyl-3-oxopiperazin-1-ium-2-yl)acetate [ACD/IUPAC Name]
(1-Isobutyl-3-oxopipérazin-1-ium-2-yl)acétate [French] [ACD/IUPAC Name]
[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetic acid
1032926-79-6 [RN]
2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetic acid
Piperazinium, 2-(carboxymethyl)-1-(2-methylpropyl)-3-oxo-, inner salt [ACD/Index Name]
(1-isobutyl-3-oxopiperazin-2-yl)acetic acid
(1-Isobutyl-3-oxo-piperazin-2-yl)-acetic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD05666733 [DBID]
AN-329/43248839 [DBID]
BAS 14963537 [DBID]

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

    Density:
    Boiling Point: 433.7±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.6±6.0 kJ/mol
    Flash Point: 216.1±24.6 °C
    Index of Refraction:
    Molar Refractivity:
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -0.52
    ACD/LogD (pH 5.5): -2.53
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.14
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 74 Å2
    Polarizability:
    Surface Tension:
    Molar Volume:

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.47E-010  (Modified Grain method)
    Subcooled liquid VP: 9.38E-007 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):  2338
       log Kow used: -0.13 (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:
       Aliphatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.47E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.021E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.13  (KowWin est)
  Log Kaw used:  -12.996  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.866
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7231
   Biowin2 (Non-Linear Model)     :   0.7460
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7813  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8416  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3985
   Biowin6 (MITI Non-Linear Model):   0.2079
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0935
 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):  0.000125 Pa (9.38E-007 mm Hg)
  Log Koa (Koawin est  ): 12.866
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.024 
       Octanol/air (Koa) model:  1.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.464 
       Mackay model           :  0.657 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.1947 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.068 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.561 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  19.4
      Log Koc:  1.288 

 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: -0.13 (estimated)

 Volatilization from Water:
    Henry LC:  2.47E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.47E+011  hours   (1.446E+010 days)
    Half-Life from Model Lake : 3.785E+012  hours   (1.577E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.81e-007       2.14         1000       
   Water     38.6            360          1000       
   Soil      61.3            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 582 hr

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