ChemSpider 2D Image | 1,4-Diphenethyl-2,6-piperazinedione | C20H22N2O2

1,4-Diphenethyl-2,6-piperazinedione

  • Molecular FormulaC20H22N2O2
  • Average mass322.401 Da
  • Monoisotopic mass322.168121 Da
  • ChemSpider ID466758

More details:






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

1,4-Bis(2-phenylethyl)-2,6-piperazindion [German] [ACD/IUPAC Name]
1,4-Bis(2-phenylethyl)-2,6-piperazinedione [ACD/IUPAC Name]
1,4-Bis(2-phényléthyl)-2,6-pipérazinedione [French] [ACD/IUPAC Name]
1,4-bis(2-phenylethyl)piperazine-2,6-dione
1,4-Diphenethyl-2,6-piperazinedione
1,4-Diphenethyl-piperazine-2,6-dione
2,6-Piperazinedione, 1,4-bis(2-phenylethyl)- [ACD/Index Name]
21616-71-7 [RN]
c20h22n2o2

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

BAS 00442485 [DBID]
CBDivE_006227 [DBID]
EU-0000208 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 510.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.1±3.0 kJ/mol
Flash Point: 226.7±22.5 °C
Index of Refraction: 1.587
Molar Refractivity: 93.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.89
ACD/LogD (pH 5.5): 3.33
ACD/BCF (pH 5.5): 196.61
ACD/KOC (pH 5.5): 1500.51
ACD/LogD (pH 7.4): 3.35
ACD/BCF (pH 7.4): 208.16
ACD/KOC (pH 7.4): 1588.62
Polar Surface Area: 41 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 47.9±3.0 dyne/cm
Molar Volume: 278.1±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) =  2.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.08E-011  (Modified Grain method)
    Subcooled liquid VP: 4.53E-009 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):  57.96
       log Kow used: 2.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  89.688 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 :   9.50E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.254E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.57  (KowWin est)
  Log Kaw used:  -8.411  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.981
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7543
   Biowin2 (Non-Linear Model)     :   0.7231
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1262  (months      )
   Biowin4 (Primary Survey Model) :   2.9673  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2228
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1883
 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):  6.04E-007 Pa (4.53E-009 mm Hg)
  Log Koa (Koawin est  ): 10.981
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.97 
       Octanol/air (Koa) model:  0.0235 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.653 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.4113 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.057 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.446E+004
      Log Koc:  4.736 

 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 = 1.278 (BCF = 18.98)
       log Kow used: 2.57 (estimated)

 Volatilization from Water:
    Henry LC:  9.5E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.107E+007  hours   (4.611E+005 days)
    Half-Life from Model Lake : 1.207E+008  hours   (5.03E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.21  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       0.0446          2.11         1000       
   Water     17.6            1.44e+003    1000       
   Soil      82.2            2.88e+003    1000       
   Sediment  0.172           1.3e+004     0          
     Persistence Time: 1.64e+003 hr




                    

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