ChemSpider 2D Image | 1,4-Bis[(2-chlorobenzyl)oxy]-3,3,6,6-tetramethyl-2,5-piperazinedione | C22H24Cl2N2O4

1,4-Bis[(2-chlorobenzyl)oxy]-3,3,6,6-tetramethyl-2,5-piperazinedione

  • Molecular FormulaC22H24Cl2N2O4
  • Average mass451.343 Da
  • Monoisotopic mass450.111328 Da
  • ChemSpider ID1161226

More details:






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

1,4-Bis[(2-chlorbenzyl)oxy]-3,3,6,6-tetramethyl-2,5-piperazindion [German] [ACD/IUPAC Name]
1,4-Bis[(2-chlorobenzyl)oxy]-3,3,6,6-tetramethyl-2,5-piperazinedione [ACD/IUPAC Name]
1,4-Bis[(2-chlorobenzyl)oxy]-3,3,6,6-tétraméthyl-2,5-pipérazinedione [French] [ACD/IUPAC Name]
1,4-bis[(2-chlorobenzyl)oxy]-3,3,6,6-tetramethylpiperazine-2,5-dione
2,5-Piperazinedione, 1,4-bis[(2-chlorophenyl)methoxy]-3,3,6,6-tetramethyl- [ACD/Index Name]
1,4-Bis-(2-chloro-benzyloxy)-3,3,6,6-tetramethyl-piperazine-2,5-dione
1,4-bis[(2-chlorophenyl)methoxy]-3,3,6,6-tetramethylpiperazine-2,5-dione
378762-36-8 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 529.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.4±3.0 kJ/mol
Flash Point: 273.7±32.9 °C
Index of Refraction: 1.613
Molar Refractivity: 116.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.39
ACD/LogD (pH 5.5): 4.41
ACD/BCF (pH 5.5): 1320.41
ACD/KOC (pH 5.5): 5962.15
ACD/LogD (pH 7.4): 4.41
ACD/BCF (pH 7.4): 1320.41
ACD/KOC (pH 7.4): 5962.15
Polar Surface Area: 59 Å2
Polarizability: 46.3±0.5 10-24cm3
Surface Tension: 56.0±5.0 dyne/cm
Molar Volume: 336.0±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) =  4.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.25E-013  (Modified Grain method)
    Subcooled liquid VP: 2.33E-010 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):  0.2052
       log Kow used: 4.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.58121 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.84E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.388E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.51  (KowWin est)
  Log Kaw used:  -9.494  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.004
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2000
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3643  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5590  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5271
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7333
 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):  3.11E-008 Pa (2.33E-010 mm Hg)
  Log Koa (Koawin est  ): 14.004
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  96.6 
       Octanol/air (Koa) model:  24.8 
   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 =  35.8000 E-12 cm3/molecule-sec
      Half-Life =     0.299 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.585 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    :  1.7E+006
      Log Koc:  6.230 

 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 = 2.774 (BCF = 593.8)
       log Kow used: 4.51 (estimated)

 Volatilization from Water:
    Henry LC:  7.84E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.587E+008  hours   (6.611E+006 days)
    Half-Life from Model Lake : 1.731E+009  hours   (7.212E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              56.55  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.03  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       0.0281          7.17         1000       
   Water     4.5             4.32e+003    1000       
   Soil      88.4            8.64e+003    1000       
   Sediment  7.02            3.89e+004    0          
     Persistence Time: 6.42e+003 hr




                    

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