ChemSpider 2D Image | 1,4-Piperazinediylbis{[4-(3-hydroxy-3-methyl-1-butyn-1-yl)phenyl]methanone} | C28H30N2O4

1,4-Piperazinediylbis{[4-(3-hydroxy-3-methyl-1-butyn-1-yl)phenyl]methanone}

  • Molecular FormulaC28H30N2O4
  • Average mass458.549 Da
  • Monoisotopic mass458.220551 Da
  • ChemSpider ID2147607

More details:

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

1,4-Piperazindiylbis{[4-(3-hydroxy-3-methyl-1-butin-1-yl)phenyl]methanon} [German] [ACD/IUPAC Name]
1,4-Piperazinediylbis{[4-(3-hydroxy-3-methyl-1-butyn-1-yl)phenyl]methanone} [ACD/IUPAC Name]
1,4-Pipérazinediylbis{[4-(3-hydroxy-3-méthyl-1-butyn-1-yl)phényl]méthanone} [French] [ACD/IUPAC Name]
Methanone, 1,1'-(1,4-piperazinediyl)bis[1-[4-(3-hydroxy-3-methyl-1-butyn-1-yl)phenyl]- [ACD/Index Name]
[4-[4-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]piperazin-1-yl]-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone
{4-[4-(3-Hydroxy-3-methyl-but-1-ynyl)-benzoyl]-piperazin-1-yl}-[4-(3-hydroxy-3-methyl-but-1-ynyl)-phenyl]-methanone
4-(4-{4-[4-(3-HYDROXY-3-METHYLBUT-1-YN-1-YL)BENZOYL]PIPERAZINE-1-CARBONYL}PHENYL)-2-METHYLBUT-3-YN-2-OL
4,4'-[1,4-piperazinediylbis(carbonyl-4,1-phenylene)]bis(2-methyl-3-butyn-2-ol)
438477-17-9 [RN]
piperazine-1,4-diylbis{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methanone}

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

BIM-0048497.P001 [DBID]
CBMicro_048433 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 680.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 104.9±3.0 kJ/mol
    Flash Point: 365.4±31.5 °C
    Index of Refraction: 1.647
    Molar Refractivity: 130.6±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.05
    ACD/LogD (pH 5.5): 2.97
    ACD/BCF (pH 5.5): 106.41
    ACD/KOC (pH 5.5): 982.96
    ACD/LogD (pH 7.4): 2.97
    ACD/BCF (pH 7.4): 106.41
    ACD/KOC (pH 7.4): 982.96
    Polar Surface Area: 81 Å2
    Polarizability: 51.8±0.5 10-24cm3
    Surface Tension: 67.5±5.0 dyne/cm
    Molar Volume: 359.3±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) =  1.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  636.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.85E-018  (Modified Grain method)
    Subcooled liquid VP: 2.28E-015 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):  34.59
       log Kow used: 1.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51.394 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Propargyl Alc-hindered

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.716E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.85  (KowWin est)
  Log Kaw used:  -17.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.128
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5817
   Biowin2 (Non-Linear Model)     :   0.1727
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6531  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2901  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1173
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5299
 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):  3.04E-013 Pa (2.28E-015 mm Hg)
  Log Koa (Koawin est  ): 19.128
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.87E+006 
       Octanol/air (Koa) model:  3.3E+006 
   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 = 106.9362 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.200 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.072000 E-17 cm3/molecule-sec
      Half-Life =    15.917 Days (at 7E11 mol/cm3)
   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    :  1406
      Log Koc:  3.148 

 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 = 0.725 (BCF = 5.305)
       log Kow used: 1.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.719E+015  hours   (4.05E+014 days)
    Half-Life from Model Lake :  1.06E+017  hours   (4.418E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.13  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       0.000505        2.39         1000       
   Water     27.6            4.32e+003    1000       
   Soil      72.3            8.64e+003    1000       
   Sediment  0.0948          3.89e+004    0          
     Persistence Time: 2.63e+003 hr

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