ChemSpider 2D Image | 4,4'-(1,4-Piperazinediyl)dibenzaldehyde | C18H18N2O2

4,4'-(1,4-Piperazinediyl)dibenzaldehyde

  • Molecular FormulaC18H18N2O2
  • Average mass294.348 Da
  • Monoisotopic mass294.136841 Da
  • ChemSpider ID2276199

More details:

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

4,4'-(1,4-Piperazindiyl)dibenzaldehyd [German] [ACD/IUPAC Name]
4,4'-(1,4-Piperazinediyl)bisbenzaldehyde
4,4'-(1,4-Piperazinediyl)dibenzaldehyde [ACD/IUPAC Name]
4,4'-(1,4-Pipérazinediyl)dibenzaldéhyde [French] [ACD/IUPAC Name]
Benzaldehyde, 4,4'-(1,4-piperazinediyl)bis- [ACD/Index Name]
[10159-39-4] [RN]
10159-39-4 [RN]
4,4'-(1,4-piperazinediyl)bis-Benzaldehyde
4,4'-(Piperazine-1,4-diyl)dibenzaldehyde
4-[4-(4-FORMYLPHENYL)PIPERAZIN-1-YL]BENZALDEHYDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS173943 [DBID]
AIDS-173943 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 526.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.1±3.0 kJ/mol
Flash Point: 249.3±22.5 °C
Index of Refraction: 1.653
Molar Refractivity: 88.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.31
ACD/LogD (pH 5.5): 2.71
ACD/BCF (pH 5.5): 67.82
ACD/KOC (pH 5.5): 711.83
ACD/LogD (pH 7.4): 2.71
ACD/BCF (pH 7.4): 67.89
ACD/KOC (pH 7.4): 712.57
Polar Surface Area: 41 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 55.3±3.0 dyne/cm
Molar Volume: 240.3±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) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.89E-008  (Modified Grain method)
    Subcooled liquid VP: 1.17E-006 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):  19.28
       log Kow used: 3.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  407.75 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.62E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.806E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -10.830  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.150
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7662
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0837  (months      )
   Biowin4 (Primary Survey Model) :   3.2403  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6342
   Biowin6 (MITI Non-Linear Model):   0.4361
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3120
 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):  0.000156 Pa (1.17E-006 mm Hg)
  Log Koa (Koawin est  ): 14.150
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0192 
       Octanol/air (Koa) model:  34.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.41 
       Mackay model           :  0.606 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 173.0149 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.742 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.508 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  490
      Log Koc:  2.690 

 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 = 1.858 (BCF = 72.08)
       log Kow used: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  3.62E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.775E+009  hours   (1.156E+008 days)
    Half-Life from Model Lake : 3.027E+010  hours   (1.261E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               9.54  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.39  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       3.4e-006        1.48         1000       
   Water     9.59            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.525           1.3e+004     0          
     Persistence Time: 2.79e+003 hr

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