ChemSpider 2D Image | 2,2'-piperazine-1,4-diyldiacetic acid | C8H14N2O4

2,2'-piperazine-1,4-diyldiacetic acid

  • Molecular FormulaC8H14N2O4
  • Average mass202.208 Da
  • Monoisotopic mass202.095352 Da
  • ChemSpider ID65504

More details:

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

1,4-Piperazinediacetic acid [ACD/Index Name]
2,2'-(1,4-Piperazindiyl)diessigsäure [German] [ACD/IUPAC Name]
2,2'-(1,4-Piperazinediyl)diacetic acid [ACD/IUPAC Name]
2,2'-piperazine-1,4-diyldiacetic acid
226-587-5 [EINECS]
5430-78-4 [RN]
Acide 2,2'-(1,4-pipérazinediyl)diacétique [French] [ACD/IUPAC Name]
(4-Carboxymethylpiperazin-1-yl)acetic acid
(4-Carboxymethyl-piperazin-1-yl)-acetic acid
[4-(carboxymethyl)piperazin-1-yl]acetic acid
More...

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

NSC 13414 [DBID]
NSC13414 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 418.6±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 73.7±6.0 kJ/mol
    Flash Point: 206.9±27.3 °C
    Index of Refraction: 1.531
    Molar Refractivity: 47.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -0.65
    ACD/LogD (pH 5.5): -4.02
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -4.37
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 81 Å2
    Polarizability: 18.8±0.5 10-24cm3
    Surface Tension: 55.7±3.0 dyne/cm
    Molar Volume: 153.0±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) =  -4.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.15E-009  (Modified Grain method)
    Subcooled liquid VP: 5.93E-006 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):  1e+006
       log Kow used: -4.48 (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 :   2.33E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.636E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.48  (KowWin est)
  Log Kaw used:  -14.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.541
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3861
   Biowin2 (Non-Linear Model)     :   0.0464
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9719  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7511  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4810
   Biowin6 (MITI Non-Linear Model):   0.2856
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3682
 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):  0.000791 Pa (5.93E-006 mm Hg)
  Log Koa (Koawin est  ): 9.541
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00379 
       Octanol/air (Koa) model:  0.000853 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.121 
       Mackay model           :  0.233 
       Octanol/air (Koa) model:  0.0639 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 188.8054 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.680 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.177 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  42.01
      Log Koc:  1.623 

 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: -4.48 (estimated)

 Volatilization from Water:
    Henry LC:  2.33E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.573E+012  hours   (1.489E+011 days)
    Half-Life from Model Lake : 3.898E+013  hours   (1.624E+012 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       7.28e-009       1.36         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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