ChemSpider 2D Image | Piperazine-1,4-diylbis[(5-tert-butyl-2-methyl-3-furyl)methanone] | C24H34N2O4

Piperazine-1,4-diylbis[(5-tert-butyl-2-methyl-3-furyl)methanone]

  • Molecular FormulaC24H34N2O4
  • Average mass414.538 Da
  • Monoisotopic mass414.251862 Da
  • ChemSpider ID3768159

More details:

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

1,4-Piperazindiylbis{[2-methyl-5-(2-methyl-2-propanyl)-3-furyl]methanon} [German] [ACD/IUPAC Name]
1,4-Piperazinediylbis{[2-methyl-5-(2-methyl-2-propanyl)-3-furyl]methanone} [ACD/IUPAC Name]
1,4-Pipérazinediylbis{[2-méthyl-5-(2-méthyl-2-propanyl)-3-furyl]méthanone} [French] [ACD/IUPAC Name]
Methanone, 1,1'-(1,4-piperazinediyl)bis[1-[5-(1,1-dimethylethyl)-2-methyl-3-furanyl]- [ACD/Index Name]
Piperazine-1,4-diylbis[(5-tert-butyl-2-methyl-3-furyl)methanone]
[4-(5-tert-Butyl-2-methyl-furan-3-carbonyl)-piperazin-1-yl]-(5-tert-butyl-2-methyl-furan-3-yl)-methanone
piperazine-1,4-diylbis[(5-tert-butyl-2-methylfuran-3-yl)methanone]

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

ZINC04682184 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 563.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.6±3.0 kJ/mol
Flash Point: 294.4±30.1 °C
Index of Refraction: 1.532
Molar Refractivity: 115.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.34
ACD/LogD (pH 5.5): 4.38
ACD/BCF (pH 5.5): 1243.91
ACD/KOC (pH 5.5): 5712.81
ACD/LogD (pH 7.4): 4.38
ACD/BCF (pH 7.4): 1243.91
ACD/KOC (pH 7.4): 5712.81
Polar Surface Area: 67 Å2
Polarizability: 45.9±0.5 10-24cm3
Surface Tension: 41.2±3.0 dyne/cm
Molar Volume: 374.1±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) =  4.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-010  (Modified Grain method)
    Subcooled liquid VP: 1.47E-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):  0.2627
       log Kow used: 4.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.95512 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.699E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.66  (KowWin est)
  Log Kaw used:  -9.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.984
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7120
   Biowin2 (Non-Linear Model)     :   0.5529
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6007  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2166  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0481
   Biowin6 (MITI Non-Linear Model):   0.0070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8600
 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):  1.96E-006 Pa (1.47E-008 mm Hg)
  Log Koa (Koawin est  ): 13.984
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.53 
       Octanol/air (Koa) model:  23.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 142.3236 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.902 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.139E+005
      Log Koc:  5.057 

 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 = 2.885 (BCF = 767.6)
       log Kow used: 4.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.028E+008  hours   (4.282E+006 days)
    Half-Life from Model Lake : 1.121E+009  hours   (4.671E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              64.10  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.52  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       0.00142         1.8          1000       
   Water     3.56            4.32e+003    1000       
   Soil      88.5            8.64e+003    1000       
   Sediment  7.95            3.89e+004    0          
     Persistence Time: 8.27e+003 hr

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