ChemSpider 2D Image | 3-Methyl-2,5-piperazinedione | C5H8N2O2

3-Methyl-2,5-piperazinedione

  • Molecular FormulaC5H8N2O2
  • Average mass128.129 Da
  • Monoisotopic mass128.058578 Da
  • ChemSpider ID96562

More details:

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

2,5-Piperazinedione, 3-methyl- [ACD/Index Name]
3-Methyl-2,5-piperazindion [German] [ACD/IUPAC Name]
3-Methyl-2,5-piperazinedione [ACD/IUPAC Name]
3-Méthyl-2,5-pipérazinedione [French] [ACD/IUPAC Name]
3-methylpiperazine-2,5-dione
2,5-Piperazinedione, 3-methyl- (9CI)
2,5-Piperazinedione,3-methyl-
2,5-Piperazinedione,3-methyl-(9CI)
3-Methyl-(S)-2,5-Piperazinedione
3-methyl-2,5-dioxopiperazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 6892 [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: 495.7±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.3±3.0 kJ/mol
Flash Point: 256.8±26.9 °C
Index of Refraction: 1.453
Molar Refractivity: 30.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -2.07
ACD/LogD (pH 5.5): -1.53
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.48
ACD/LogD (pH 7.4): -1.53
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.48
Polar Surface Area: 58 Å2
Polarizability: 11.9±0.5 10-24cm3
Surface Tension: 32.1±3.0 dyne/cm
Molar Volume: 111.5±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) =  -2.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.72E-006  (Modified Grain method)
    Subcooled liquid VP: 3.55E-005 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):  5.244e+005
       log Kow used: -2.41 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2.5e+005 mg/L ( deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  250000.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.28E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.530E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.41  (KowWin est)
  Log Kaw used:  -7.031  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.621
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1068
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8076  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0737  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6168
   Biowin6 (MITI Non-Linear Model):   0.6737
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4598
 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):  0.00473 Pa (3.55E-005 mm Hg)
  Log Koa (Koawin est  ): 4.621
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000634 
       Octanol/air (Koa) model:  1.03E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0224 
       Mackay model           :  0.0483 
       Octanol/air (Koa) model:  8.21E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.3680 E-12 cm3/molecule-sec
      Half-Life =     0.525 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.302 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0353 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.662
      Log Koc:  0.985 

 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: -2.41 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.907E+005  hours   (1.211E+004 days)
    Half-Life from Model Lake : 3.171E+006  hours   (1.321E+005 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       0.0533          12.6         1000       
   Water     39.3            360          1000       
   Soil      60.6            720          1000       
   Sediment  0.0719          3.24e+003    0          
     Persistence Time: 566 hr

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