ChemSpider 2D Image | (3E,5E)-1-Benzyl-3,5-bis(4-isopropylbenzylidene)-4-piperidinol | C32H37NO


  • Molecular FormulaC32H37NO
  • Average mass451.642 Da
  • Monoisotopic mass451.287506 Da
  • ChemSpider ID17478803
  • 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-bis(4-isopropylbenzyliden)-4-piperidinol [German] [ACD/IUPAC Name]
(3E,5E)-1-Benzyl-3,5-bis(4-isopropylbenzylidene)-4-piperidinol [ACD/IUPAC Name]
(3E,5E)-1-Benzyl-3,5-bis(4-isopropylbenzylidène)-4-pipéridinol [French] [ACD/IUPAC Name]
4-Piperidinol, 3,5-bis[[4-(1-methylethyl)phenyl]methylene]-1-(phenylmethyl)-, (3E,5E)- [ACD/Index Name]
939893-44-4 [RN]
MFCD09702137 [MDL number]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.1±0.1 g/cm3
    Boiling Point: 613.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.7±3.0 kJ/mol
    Flash Point: 38.3±25.6 °C
    Index of Refraction: 1.639
    Molar Refractivity: 147.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 7.66
    ACD/LogD (pH 5.5): 5.81
    ACD/BCF (pH 5.5): 8061.16
    ACD/KOC (pH 5.5): 10223.86
    ACD/LogD (pH 7.4): 6.89
    ACD/BCF (pH 7.4): 98468.45
    ACD/KOC (pH 7.4): 124886.27
    Polar Surface Area: 23 Å2
    Polarizability: 58.3±0.5 10-24cm3
    Surface Tension: 49.6±3.0 dyne/cm
    Molar Volume: 408.5±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) =  8.56
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  564.79  (Adapted Stein & Brown method)
        Melting Pt (deg C):  242.86  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  8.16E-015  (Modified Grain method)
        Subcooled liquid VP: 1.87E-012 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):  0.0007236
           log Kow used: 8.56 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.0018079 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 :   1.15E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.702E-012 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  8.56  (KowWin est)
      Log Kaw used:  -10.328  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  18.888
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7234
       Biowin2 (Non-Linear Model)     :   0.1741
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.9785  (months      )
       Biowin4 (Primary Survey Model) :   2.9054  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.4577
       Biowin6 (MITI Non-Linear Model):   0.0004
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.9644
     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):  2.49E-010 Pa (1.87E-012 mm Hg)
      Log Koa (Koawin est  ): 18.888
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.2E+004 
           Octanol/air (Koa) model:  1.9E+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 = 290.8810 E-12 cm3/molecule-sec
          Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    26.475 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    :  2.777E+007
          Log Koc:  7.444 
     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 = 2.671 (BCF = 469)
           log Kow used: 8.56 (estimated)
     Volatilization from Water:
        Henry LC:  1.15E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.082E+009  hours   (4.508E+007 days)
        Half-Life from Model Lake :  1.18E+010  hours   (4.918E+008 days)
     Removal In Wastewater Treatment:
        Total removal:              94.03  percent
        Total biodegradation:        0.78  percent
        Total sludge adsorption:    93.25  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       0.00134         0.132        1000       
       Water     1.4             1.44e+003    1000       
       Soil      29.7            2.88e+003    1000       
       Sediment  68.9            1.3e+004     0          
         Persistence Time: 4.68e+003 hr

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