ChemSpider 2D Image | 4,4'-(2,3-Butanediyl)di(2,6-piperazinedione) | C12H18N4O4

4,4'-(2,3-Butanediyl)di(2,6-piperazinedione)

  • Molecular FormulaC12H18N4O4
  • Average mass282.296 Da
  • Monoisotopic mass282.132813 Da
  • ChemSpider ID103034

More details:

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

2,6-Piperazinedione, 4,4'-(1,2-dimethyl-1,2-ethanediyl)bis- [ACD/Index Name]
2,6-Piperazinedione, 4,4'-(1,2-dimethyl-1,2-ethanediyl)bis-, (R*,S*)-
2,6-Piperazinedione, 4,4'-(1,2-dimethyl-1,2-ethanediyl)bis-, rel-
21416-68-2 [RN]
4,4'-(1,2-Dimethyl-1,2-ethanediyl)bis-2,6-piperazinedione
4,4'-(2,3-Butandiyl)di(2,6-piperazindion) [German] [ACD/IUPAC Name]
4,4'-(2,3-Butanediyl)di(2,6-piperazinedione) [ACD/IUPAC Name]
4,4'-(2,3-Butanediyl)di(2,6-pipérazinedione) [French] [ACD/IUPAC Name]
4-[3-(3,5-dioxo-1-piperazinyl)butan-2-yl]piperazine-2,6-dione
ICRF 193
More...

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

Bio1_000349 [DBID]
Bio1_000838 [DBID]
Bio1_001327 [DBID]
CBiol_002063 [DBID]
MolMap_000031 [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: 526.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.1±3.0 kJ/mol
Flash Point: 272.4±30.1 °C
Index of Refraction: 1.540
Molar Refractivity: 67.7±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.03
ACD/LogD (pH 5.5): -0.45
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.56
ACD/LogD (pH 7.4): -0.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 13.60
Polar Surface Area: 99 Å2
Polarizability: 26.8±0.5 10-24cm3
Surface Tension: 51.3±3.0 dyne/cm
Molar Volume: 215.8±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) =  -3.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  690.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.41E-016  (Modified Grain method)
    Subcooled liquid VP: 2.97E-013 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):  3.661e+005
       log Kow used: -3.14 (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
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.85E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.445E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.14  (KowWin est)
  Log Kaw used:  -16.934  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.794
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2026
   Biowin2 (Non-Linear Model)     :   0.0043
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0657  (months      )
   Biowin4 (Primary Survey Model) :   2.8644  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3190
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2845
 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):  3.96E-011 Pa (2.97E-013 mm Hg)
  Log Koa (Koawin est  ): 13.794
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.58E+004 
       Octanol/air (Koa) model:  15.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 213.7765 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.600 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1715
      Log Koc:  3.234 

 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: -3.14 (estimated)

 Volatilization from Water:
    Henry LC:  2.85E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.452E+015  hours   (1.438E+014 days)
    Half-Life from Model Lake : 3.765E+016  hours   (1.569E+015 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       2.28e-005       1.2          1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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