ChemSpider 2D Image | 4-Methyl-2-piperazinecarboxylic acid | C6H12N2O2

4-Methyl-2-piperazinecarboxylic acid

  • Molecular FormulaC6H12N2O2
  • Average mass144.172 Da
  • Monoisotopic mass144.089874 Da
  • ChemSpider ID4926449

More details:

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

2-Piperazinecarboxylic acid, 4-methyl- [ACD/Index Name]
4-Methyl-2-piperazincarbonsäure [German] [ACD/IUPAC Name]
4-Methyl-2-piperazinecarboxylic acid [ACD/IUPAC Name]
4-methylpiperazine-2-carboxylic acid
721876-16-0 [RN]
Acide 4-méthyl-2-pipérazinecarboxylique [French] [ACD/IUPAC Name]
MFCD09037922 [MDL number]
[721876-16-0] [RN]
2-PIPERAZINECARBOXYLIC ACID 4-METHYL-
2-Piperazinecarboxylic acid, 4-methyl- (9CI)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 285.6±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 57.7±6.0 kJ/mol
Flash Point: 126.5±25.9 °C
Index of Refraction: 1.487
Molar Refractivity: 36.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.47
ACD/LogD (pH 5.5): -3.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 53 Å2
Polarizability: 14.3±0.5 10-24cm3
Surface Tension: 39.5±3.0 dyne/cm
Molar Volume: 125.8±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) =  -3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.64E-010  (Modified Grain method)
    Subcooled liquid VP: 8.51E-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):  5.824e+005
       log Kow used: -3.43 (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 :   7.16E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.488E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.43  (KowWin est)
  Log Kaw used:  -10.534  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.104
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7002
   Biowin2 (Non-Linear Model)     :   0.6205
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0148  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7806  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4849
   Biowin6 (MITI Non-Linear Model):   0.2638
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2749
 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):  0.000113 Pa (8.51E-007 mm Hg)
  Log Koa (Koawin est  ): 7.104
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0264 
       Octanol/air (Koa) model:  3.12E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.488 
       Mackay model           :  0.679 
       Octanol/air (Koa) model:  0.000249 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 179.4806 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.715 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.584 (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: -3.43 (estimated)

 Volatilization from Water:
    Henry LC:  7.16E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.818E+008  hours   (4.091E+007 days)
    Half-Life from Model Lake : 1.071E+010  hours   (4.463E+008 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       5.63e-005       1.43         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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