ChemSpider 2D Image | 1,4-Bis(benzyloxy)-5,5,6,6-tetramethyl-2,3-piperazinedione | C22H26N2O4

1,4-Bis(benzyloxy)-5,5,6,6-tetramethyl-2,3-piperazinedione

  • Molecular FormulaC22H26N2O4
  • Average mass382.453 Da
  • Monoisotopic mass382.189270 Da
  • ChemSpider ID1273735

More details:

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

1,4-Bis(benzyloxy)-5,5,6,6-tetramethyl-2,3-piperazindion [German] [ACD/IUPAC Name]
1,4-Bis(benzyloxy)-5,5,6,6-tetramethyl-2,3-piperazinedione [ACD/IUPAC Name]
1,4-Bis(benzyloxy)-5,5,6,6-tétraméthyl-2,3-pipérazinedione [French] [ACD/IUPAC Name]
1,4-bis(benzyloxy)-5,5,6,6-tetramethylpiperazine-2,3-dione
1,4-Bis-benzyloxy-5,5,6,6-tetramethyl-piperazine-2,3-dione
2,3-Piperazinedione, 5,5,6,6-tetramethyl-1,4-bis(phenylmethoxy)- [ACD/Index Name]
380588-90-9 [RN]
5,5,6,6-tetramethyl-1,4-bis(phenylmethoxy)piperazine-2,3-dione

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

MLS000559536 [DBID]
SMR000149652 [DBID]
ZINC01770961 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 469.3±48.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.2±3.0 kJ/mol
    Flash Point: 237.6±29.6 °C
    Index of Refraction: 1.598
    Molar Refractivity: 107.2±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.20
    ACD/LogD (pH 5.5): 3.64
    ACD/BCF (pH 5.5): 343.35
    ACD/KOC (pH 5.5): 2273.43
    ACD/LogD (pH 7.4): 3.64
    ACD/BCF (pH 7.4): 343.35
    ACD/KOC (pH 7.4): 2273.43
    Polar Surface Area: 59 Å2
    Polarizability: 42.5±0.5 10-24cm3
    Surface Tension: 52.2±5.0 dyne/cm
    Molar Volume: 314.3±5.0 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) =  4.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-011  (Modified Grain method)
    Subcooled liquid VP: 2.15E-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):  0.6572
       log Kow used: 4.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.918 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.82E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.495E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.42  (KowWin est)
  Log Kaw used:  -10.938  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.358
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4538
   Biowin2 (Non-Linear Model)     :   0.0936
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9738  (months      )
   Biowin4 (Primary Survey Model) :   2.9988  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3180
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6833
 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):  2.87E-007 Pa (2.15E-009 mm Hg)
  Log Koa (Koawin est  ): 15.358
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.5 
       Octanol/air (Koa) model:  560 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.6955 E-12 cm3/molecule-sec
      Half-Life =     0.263 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.154 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.045E+005
      Log Koc:  5.019 

 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 = 2.705 (BCF = 507.1)
       log Kow used: 4.42 (estimated)

 Volatilization from Water:
    Henry LC:  2.82E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.06E+009  hours   (1.692E+008 days)
    Half-Life from Model Lake : 4.429E+010  hours   (1.846E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              51.76  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.27  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       0.000798        6.31         1000       
   Water     7.86            1.44e+003    1000       
   Soil      85.7            2.88e+003    1000       
   Sediment  6.44            1.3e+004     0          
     Persistence Time: 3.05e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement