ChemSpider 2D Image | (3E,5E)-1-Benzyl-3,5-dibenzylidene-4-piperidinol | C26H25NO

(3E,5E)-1-Benzyl-3,5-dibenzylidene-4-piperidinol

  • Molecular FormulaC26H25NO
  • Average mass367.483 Da
  • Monoisotopic mass367.193604 Da
  • ChemSpider ID4604272

  • Double-bond stereo - Double-bond stereo

More details:

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

(3E,5E)-1-Benzyl-3,5-dibenzyliden-4-piperidinol [German] [ACD/IUPAC Name]
(3E,5E)-1-Benzyl-3,5-dibenzylidene-4-piperidinol [ACD/IUPAC Name]
(3E,5E)-1-Benzyl-3,5-dibenzylidène-4-pipéridinol [French] [ACD/IUPAC Name]
4-Piperidinol, 1-(phenylmethyl)-3,5-bis(phenylmethylene)-, (3E,5E)- [ACD/Index Name]
(3E,5E)-1-benzyl-3,5-bis(phenylmethylidene)piperidin-4-ol
1-benzyl-3,5-bis[(E)-phenylmethylidene]-4-piperidinol
477871-34-4 [RN]
MFCD02185979 [MDL number]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 571.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.2±3.0 kJ/mol
    Flash Point: 154.5±24.2 °C
    Index of Refraction: 1.696
    Molar Refractivity: 118.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.98
    ACD/LogD (pH 5.5): 3.62
    ACD/BCF (pH 5.5): 185.07
    ACD/KOC (pH 5.5): 729.26
    ACD/LogD (pH 7.4): 4.63
    ACD/BCF (pH 7.4): 1881.12
    ACD/KOC (pH 7.4): 7412.26
    Polar Surface Area: 23 Å2
    Polarizability: 47.0±0.5 10-24cm3
    Surface Tension: 58.1±3.0 dyne/cm
    Molar Volume: 308.4±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) =  5.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.81E-013  (Modified Grain method)
    Subcooled liquid VP: 9.79E-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):  0.7404
       log Kow used: 5.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.82782 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.04E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.754E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.65  (KowWin est)
  Log Kaw used:  -10.906  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.556
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9103
   Biowin2 (Non-Linear Model)     :   0.8892
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3583  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1737  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1730
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2379
 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):  1.31E-008 Pa (9.79E-011 mm Hg)
  Log Koa (Koawin est  ): 16.556
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  230 
       Octanol/air (Koa) model:  8.83E+003 
   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 = 281.3000 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.377 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   177.449997 E-17 cm3/molecule-sec
      Half-Life =     0.006 Days (at 7E11 mol/cm3)
      Half-Life =      9.300 Min
   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    :  1.139E+006
      Log Koc:  6.056 

 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 = 3.650 (BCF = 4466)
       log Kow used: 5.65 (estimated)

 Volatilization from Water:
    Henry LC:  3.04E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.692E+009  hours   (1.538E+008 days)
    Half-Life from Model Lake : 4.028E+010  hours   (1.678E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              89.90  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.15  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       0.00264         0.132        1000       
   Water     5.91            900          1000       
   Soil      44.3            1.8e+003     1000       
   Sediment  49.8            8.1e+003     0          
     Persistence Time: 2.15e+003 hr

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