ChemSpider 2D Image | 1,1'-Cyclopropane-1,2-diyldipiperazine-2,6-dione | C11H14N4O4

1,1'-Cyclopropane-1,2-diyldipiperazine-2,6-dione

  • Molecular FormulaC11H14N4O4
  • Average mass266.253 Da
  • Monoisotopic mass266.101501 Da
  • ChemSpider ID131986

More details:

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

1,1'-(1,2-Cyclopropandiyl)di(2,6-piperazindion) [German] [ACD/IUPAC Name]
1,1'-(1,2-Cyclopropanediyl)di(2,6-piperazinedione) [ACD/IUPAC Name]
1,1'-(1,2-Cyclopropanediyl)di(2,6-pipérazinedione) [French] [ACD/IUPAC Name]
1,1'-Cyclopropane-1,2-diyldipiperazine-2,6-dione
2,6-Piperazinedione, 1,1'-(1,2-cyclopropanediyl)bis- [ACD/Index Name]
1,1'-(1,2-cyclopropanediyl)bis(2,6-piperazinedione)
2,6-Piperazinedione, 1,1'-(1,2-cyclopropanediyl)bis-, trans-
62490-99-7 [RN]
trans-1,1'-(1,2-Cyclopropanediyl)bis-2,6-piperazinedione

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

Density: 1.5±0.1 g/cm3
Boiling Point: 558.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.1±3.0 kJ/mol
Flash Point: 291.8±30.1 °C
Index of Refraction: 1.622
Molar Refractivity: 61.2±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -1.98
ACD/LogD (pH 5.5): -1.99
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.57
ACD/LogD (pH 7.4): -1.78
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.55
Polar Surface Area: 99 Å2
Polarizability: 24.2±0.5 10-24cm3
Surface Tension: 73.2±3.0 dyne/cm
Molar Volume: 173.6±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) =  -3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  596.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.58E-013  (Modified Grain method)
    Subcooled liquid VP: 8.98E-011 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: -3.74 (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 :   9.45E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.039E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.74  (KowWin est)
  Log Kaw used:  -17.413  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.673
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9284
   Biowin2 (Non-Linear Model)     :   0.8096
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6597  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5502  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1101
   Biowin6 (MITI Non-Linear Model):   0.0081
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6695
 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):  1.2E-008 Pa (8.98E-011 mm Hg)
  Log Koa (Koawin est  ): 13.673
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  251 
       Octanol/air (Koa) model:  11.6 
   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 = 182.5682 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.703 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    :  49.51
      Log Koc:  1.695 

 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: -3.74 (estimated)

 Volatilization from Water:
    Henry LC:  9.45E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.011E+016  hours   (4.212E+014 days)
    Half-Life from Model Lake : 1.103E+017  hours   (4.595E+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       2.31e-008       1.41         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

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