ChemSpider 2D Image | 1,1'-(1,4-Piperazinediyl)bis(2-phenoxy-1-propanone) | C22H26N2O4

1,1'-(1,4-Piperazinediyl)bis(2-phenoxy-1-propanone)

  • Molecular FormulaC22H26N2O4
  • Average mass382.453 Da
  • Monoisotopic mass382.189270 Da
  • ChemSpider ID4121637

More details:






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

1,1'-(1,4-Piperazindiyl)bis(2-phenoxy-1-propanon) [German] [ACD/IUPAC Name]
1,1'-(1,4-Piperazinediyl)bis(2-phenoxy-1-propanone) [ACD/IUPAC Name]
1,1'-(1,4-Pipérazinediyl)bis(2-phénoxy-1-propanone) [French] [ACD/IUPAC Name]
1-Propanone, 1,1'-(1,4-piperazinediyl)bis[2-phenoxy- [ACD/Index Name]
1,1'-piperazine-1,4-diylbis(2-phenoxypropan-1-one)
1,4-bis(2-phenoxypropanoyl)piperazine
107785-64-8 [RN]
2-phenoxy-1-[4-(2-phenoxypropanoyl)-1-piperazinyl]-1-propanone
2-phenoxy-1-[4-(2-phenoxypropanoyl)piperazin-1-yl]propan-1-one
2-phenoxy-1-[4-(2-phenoxypropanoyl)piperazinyl]propan-1-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/43249415 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 602.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.6±3.0 kJ/mol
Flash Point: 318.2±31.5 °C
Index of Refraction: 1.571
Molar Refractivity: 105.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.41
ACD/LogD (pH 5.5): 2.59
ACD/BCF (pH 5.5): 55.00
ACD/KOC (pH 5.5): 612.85
ACD/LogD (pH 7.4): 2.59
ACD/BCF (pH 7.4): 55.00
ACD/KOC (pH 7.4): 612.85
Polar Surface Area: 59 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 48.4±3.0 dyne/cm
Molar Volume: 321.6±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) =  1.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.78E-011  (Modified Grain method)
    Subcooled liquid VP: 1.17E-008 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):  94.76
       log Kow used: 1.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  162.06 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.06E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.194E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.89  (KowWin est)
  Log Kaw used:  -11.606  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.496
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5058
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1733  (months      )
   Biowin4 (Primary Survey Model) :   3.8708  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2786
   Biowin6 (MITI Non-Linear Model):   0.1080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4325
 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):  1.56E-006 Pa (1.17E-008 mm Hg)
  Log Koa (Koawin est  ): 13.496
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.92 
       Octanol/air (Koa) model:  7.69 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.6605 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.160 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.62E+004
      Log Koc:  4.418 

 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 = 0.759 (BCF = 5.735)
       log Kow used: 1.89 (estimated)

 Volatilization from Water:
    Henry LC:  6.06E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.889E+010  hours   (7.873E+008 days)
    Half-Life from Model Lake : 2.061E+011  hours   (8.588E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.06  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       5.11e-005       2.32         1000       
   Water     25.6            1.44e+003    1000       
   Soil      74.3            2.88e+003    1000       
   Sediment  0.0895          1.3e+004     0          
     Persistence Time: 1.79e+003 hr




                    

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