ChemSpider 2D Image | 1,1'-(1,4-Piperazinediyl)bis[2-(4-nitrophenoxy)-1-propanone] | C22H24N4O8

1,1'-(1,4-Piperazinediyl)bis[2-(4-nitrophenoxy)-1-propanone]

  • Molecular FormulaC22H24N4O8
  • Average mass472.448 Da
  • Monoisotopic mass472.159424 Da
  • ChemSpider ID4133104

More details:

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

1,1'-(1,4-Piperazindiyl)bis[2-(4-nitrophenoxy)-1-propanon] [German] [ACD/IUPAC Name]
1,1'-(1,4-Piperazinediyl)bis[2-(4-nitrophenoxy)-1-propanone] [ACD/IUPAC Name]
1,1'-(1,4-Pipérazinediyl)bis[2-(4-nitrophénoxy)-1-propanone] [French] [ACD/IUPAC Name]
1-Propanone, 1,1'-(1,4-piperazinediyl)bis[2-(4-nitrophenoxy)- [ACD/Index Name]
1,4-bis[2-(4-nitrophenoxy)propanoyl]piperazine
2-(4-NITROPHENOXY)-1-{4-[2-(4-NITROPHENOXY)PROPANOYL]PIPERAZIN-1-YL}PROPAN-1-ONE

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

Density: 1.4±0.1 g/cm3
Boiling Point: 734.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 107.2±3.0 kJ/mol
Flash Point: 398.0±32.9 °C
Index of Refraction: 1.604
Molar Refractivity: 118.8±0.3 cm3
#H bond acceptors: 12
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 2.20
ACD/LogD (pH 5.5): 2.31
ACD/BCF (pH 5.5): 33.38
ACD/KOC (pH 5.5): 428.72
ACD/LogD (pH 7.4): 2.31
ACD/BCF (pH 7.4): 33.38
ACD/KOC (pH 7.4): 428.72
Polar Surface Area: 151 Å2
Polarizability: 47.1±0.5 10-24cm3
Surface Tension: 60.3±3.0 dyne/cm
Molar Volume: 345.3±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) =  1.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  626.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.98E-014  (Modified Grain method)
    Subcooled liquid VP: 1.54E-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):  21.61
       log Kow used: 1.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32.378 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.43E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.573E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.53  (KowWin est)
  Log Kaw used:  -16.414  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.944
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5967
   Biowin2 (Non-Linear Model)     :   0.7617
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5913  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5144  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3808
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1061
 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):  2.05E-009 Pa (1.54E-011 mm Hg)
  Log Koa (Koawin est  ): 17.944
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.46E+003 
       Octanol/air (Koa) model:  2.16E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.0276 E-12 cm3/molecule-sec
      Half-Life =     0.146 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.758 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    :  3.485E+004
      Log Koc:  4.542 

 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 = 0.478 (BCF = 3.005)
       log Kow used: 1.53 (estimated)

 Volatilization from Water:
    Henry LC:  9.43E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.35E+015  hours   (5.623E+013 days)
    Half-Life from Model Lake : 1.472E+016  hours   (6.134E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       6.74e-007       3.52         1000       
   Water     36.6            4.32e+003    1000       
   Soil      63.3            8.64e+003    1000       
   Sediment  0.0973          3.89e+004    0          
     Persistence Time: 2.11e+003 hr

Click to predict properties on the Chemicalize site


Advertisement