ChemSpider 2D Image | 2,5-Diketopiperazine | C4H6N2O2

2,5-Diketopiperazine

  • Molecular FormulaC4H6N2O2
  • Average mass114.103 Da
  • Monoisotopic mass114.042931 Da
  • ChemSpider ID7529

More details:



Featured data source



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

106-57-0 [RN]
2,5-Diketopiperazine [Wiki]
2,5-Piperazindion [German] [ACD/IUPAC Name]
2,5-Piperazinedione [ACD/Index Name] [ACD/IUPAC Name]
2,5-Pipérazinedione [French] [ACD/IUPAC Name]
2,5-Pyrazinediol, 3,6-dihydro- [ACD/Index Name]
203-411-5 [EINECS]
240L69DTV7
3,6-Dihydro-2,5-pyrazindiol [German] [ACD/IUPAC Name]
More...

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

50080_FLUKA [DBID]
A0783/0036652 [DBID]
AIDS015012 [DBID]
AIDS-015012 [DBID]
BRN 0112112 [DBID]
C02777 [DBID]
CHEBI:16535 [DBID]
EU-0051025 [DBID]
G7251_SIGMA [DBID]
NSC 26345 [DBID]
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 573.7±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.0±3.0 kJ/mol
Flash Point: 301.9±28.3 °C
Index of Refraction: 1.467
Molar Refractivity: 25.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -2.56
ACD/LogD (pH 5.5): -1.94
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.11
ACD/LogD (pH 7.4): -1.94
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.11
Polar Surface Area: 58 Å2
Polarizability: 10.1±0.5 10-24cm3
Surface Tension: 38.1±3.0 dyne/cm
Molar Volume: 91.5±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) =  -2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.35E-008  (Modified Grain method)
    MP  (exp database):  312 dec deg C
    Subcooled liquid VP: 5.59E-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):  1e+006
       log Kow used: -2.83 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.68e+004 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  16800.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.029E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.83  (KowWin est)
  Log Kaw used:  -7.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.323
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1135
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8386  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0940  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6654
   Biowin6 (MITI Non-Linear Model):   0.8140
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5397
 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):  0.00745 Pa (5.59E-005 mm Hg)
  Log Koa (Koawin est  ): 4.323
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000403 
       Octanol/air (Koa) model:  5.16E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0143 
       Mackay model           :  0.0312 
       Octanol/air (Koa) model:  4.13E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.7441 E-12 cm3/molecule-sec
      Half-Life =     0.639 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.665 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0228 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.844
      Log Koc:  0.767 

 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: -2.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.636E+005  hours   (1.515E+004 days)
    Half-Life from Model Lake : 3.967E+006  hours   (1.653E+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       0.0964          15.3         1000       
   Water     39.4            360          1000       
   Soil      60.4            720          1000       
   Sediment  0.0721          3.24e+003    0          
     Persistence Time: 559 hr




                    

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