ChemSpider 2D Image | {4-[Hydroxy(diphenyl)methyl]-1-piperidinyl}[5-(3-hydroxy-3-methyl-1-butyn-1-yl)-2-furyl]methanone | C28H29NO4

{4-[Hydroxy(diphenyl)methyl]-1-piperidinyl}[5-(3-hydroxy-3-methyl-1-butyn-1-yl)-2-furyl]methanone

  • Molecular FormulaC28H29NO4
  • Average mass443.534 Da
  • Monoisotopic mass443.209656 Da
  • ChemSpider ID1054995

More details:

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

{4-[Hydroxy(diphenyl)methyl]-1-piperidinyl}[5-(3-hydroxy-3-methyl-1-butin-1-yl)-2-furyl]methanon [German] [ACD/IUPAC Name]
{4-[Hydroxy(diphenyl)methyl]-1-piperidinyl}[5-(3-hydroxy-3-methyl-1-butyn-1-yl)-2-furyl]methanone [ACD/IUPAC Name]
{4-[Hydroxy(diphényl)méthyl]-1-pipéridinyl}[5-(3-hydroxy-3-méthyl-1-butyn-1-yl)-2-furyl]méthanone [French] [ACD/IUPAC Name]
{4-[Hydroxy(diphenyl)methyl]piperidin-1-yl}[5-(3-hydroxy-3-methylbut-1-yn-1-yl)-2-furyl]methanone
Methanone, [4-(hydroxydiphenylmethyl)-1-piperidinyl][5-(3-hydroxy-3-methyl-1-butyn-1-yl)-2-furanyl]- [ACD/Index Name]
[4-(Hydroxy-diphenyl-methyl)-piperidin-1-yl]-[5-(3-hydroxy-3-methyl-but-1-ynyl)-furan-2-yl]-methanone
{4-[hydroxy(diphenyl)methyl]piperidin-1-yl}[5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-yl]methanone
4-(hydroxydiphenylmethyl)piperidyl 5-(3-hydroxy-3-methylbut-1-ynyl)(2-furyl) ketone
4-{5-[4-(HYDROXYDIPHENYLMETHYL)PIPERIDINE-1-CARBONYL]FURAN-2-YL}-2-METHYLBUT-3-YN-2-OL

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

A2396/0101475 [DBID]
EU-0085935 [DBID]
TimTec1_004857 [DBID]
ZINC01067266 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 649.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.6±3.0 kJ/mol
Flash Point: 346.7±31.5 °C
Index of Refraction: 1.646
Molar Refractivity: 127.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.53
ACD/LogD (pH 5.5): 3.85
ACD/BCF (pH 5.5): 499.44
ACD/KOC (pH 5.5): 2972.90
ACD/LogD (pH 7.4): 3.85
ACD/BCF (pH 7.4): 499.44
ACD/KOC (pH 7.4): 2972.85
Polar Surface Area: 74 Å2
Polarizability: 50.4±0.5 10-24cm3
Surface Tension: 63.5±5.0 dyne/cm
Molar Volume: 350.5±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) =  4.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  587.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.97E-016  (Modified Grain method)
    Subcooled liquid VP: 9.16E-014 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):  0.5205
       log Kow used: 4.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6981 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Alcohols
       Propargyl Alc-hindered

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.29E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.330E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.10  (KowWin est)
  Log Kaw used:  -14.871  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.971
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6349
   Biowin2 (Non-Linear Model)     :   0.3902
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7846  (months      )
   Biowin4 (Primary Survey Model) :   3.1161  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1548
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7088
 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):  1.22E-011 Pa (9.16E-014 mm Hg)
  Log Koa (Koawin est  ): 18.971
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.46E+005 
       Octanol/air (Koa) model:  2.3E+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 =  93.4621 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.373 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.326E+004
      Log Koc:  4.522 

 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 = 2.453 (BCF = 284.1)
       log Kow used: 4.10 (estimated)

 Volatilization from Water:
    Henry LC:  3.29E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.748E+013  hours   (1.562E+012 days)
    Half-Life from Model Lake : 4.089E+014  hours   (1.704E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              34.83  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.47  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       0.00244         2.74         1000       
   Water     8.52            1.44e+003    1000       
   Soil      88.2            2.88e+003    1000       
   Sediment  3.26            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

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