ChemSpider 2D Image | 4-(3-(4-benzylpiperidin-1-yl)prop-1-ynyl)phenol | C21H23NO

4-(3-(4-benzylpiperidin-1-yl)prop-1-ynyl)phenol

  • Molecular FormulaC21H23NO
  • Average mass305.413 Da
  • Monoisotopic mass305.177979 Da
  • ChemSpider ID8932310

More details:

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

4-(3-(4-benzylpiperidin-1-yl)prop-1-ynyl)phenol
4-[3-(4-Benzyl-1-piperidinyl)-1-propin-1-yl]phenol [German] [ACD/IUPAC Name]
4-[3-(4-Benzyl-1-piperidinyl)-1-propyn-1-yl]phenol [ACD/IUPAC Name]
4-[3-(4-Benzyl-1-pipéridinyl)-1-propyn-1-yl]phénol [French] [ACD/IUPAC Name]
4-[3-(4-benzylpiperidin-1-yl)prop-1-yn-1-yl]phenol
Phenol, 4-[3-[4-(phenylmethyl)-1-piperidinyl]-1-propyn-1-yl]- [ACD/Index Name]
4-[3-(4-Benzyl-piperidin-1-yl)-prop-1-ynyl]-phenol
CHEMBL79904

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

Density: 1.1±0.1 g/cm3
Boiling Point: 464.9±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.4±3.0 kJ/mol
Flash Point: 230.5±23.2 °C
Index of Refraction: 1.629
Molar Refractivity: 94.5±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.61
ACD/LogD (pH 5.5): 2.76
ACD/BCF (pH 5.5): 22.47
ACD/KOC (pH 5.5): 79.80
ACD/LogD (pH 7.4): 4.42
ACD/BCF (pH 7.4): 1046.68
ACD/KOC (pH 7.4): 3717.62
Polar Surface Area: 23 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 55.4±5.0 dyne/cm
Molar Volume: 265.9±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) =  5.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.07E-009  (Modified Grain method)
    Subcooled liquid VP: 1.82E-007 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):  22.85
       log Kow used: 5.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.666 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Propargyl Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.52E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.158E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.02  (KowWin est)
  Log Kaw used:  -9.733  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.753
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6955
   Biowin2 (Non-Linear Model)     :   0.4338
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2730  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.0951  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0581
   Biowin6 (MITI Non-Linear Model):   0.0117
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3351
 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):  2.43E-005 Pa (1.82E-007 mm Hg)
  Log Koa (Koawin est  ): 14.753
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.124 
       Octanol/air (Koa) model:  139 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.817 
       Mackay model           :  0.908 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 153.0584 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.839 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.036000 E-17 cm3/molecule-sec
      Half-Life =    31.833 Days (at 7E11 mol/cm3)
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.863 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.801E+006
      Log Koc:  6.255 

 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 = 3.165 (BCF = 1462)
       log Kow used: 5.02 (estimated)

 Volatilization from Water:
    Henry LC:  4.52E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.264E+008  hours   (9.432E+006 days)
    Half-Life from Model Lake :  2.47E+009  hours   (1.029E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              78.33  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.64  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       0.000191        1.67         1000       
   Water     8.05            900          1000       
   Soil      72.7            1.8e+003     1000       
   Sediment  19.2            8.1e+003     0          
     Persistence Time: 2.25e+003 hr

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