ChemSpider 2D Image | 1-Methyl-4-piperidinyl 2-hydroxy-5-methyl-2-phenyl-5-hexen-3-ynoate | C19H23NO3

1-Methyl-4-piperidinyl 2-hydroxy-5-methyl-2-phenyl-5-hexen-3-ynoate

  • Molecular FormulaC19H23NO3
  • Average mass313.391 Da
  • Monoisotopic mass313.167786 Da
  • ChemSpider ID40202

More details:

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

1-Methyl-4-piperidinyl 2-hydroxy-5-methyl-2-phenyl-5-hexen-3-ynoate [ACD/IUPAC Name]
1-Methyl-4-piperidinyl-2-hydroxy-5-methyl-2-phenyl-5-hexen-3-inoat [German] [ACD/IUPAC Name]
2-Hydroxy-5-méthyl-2-phényl-5-hexén-3-ynoate de 1-méthyl-4-pipéridinyle [French] [ACD/IUPAC Name]
Benzeneacetic acid, α-hydroxy-α-(3-methyl-3-buten-1-yn-1-yl)-, 1-methyl-4-piperidinyl ester [ACD/Index Name]
1-Methyl-4-piperidyl phenyl(3-methyl-but-1-yne-3-enyl)glycolate
62869-67-4 [RN]
Mandelic acid, α-(3-methylbut-1-yn-3-enyl)-, 1-methyl-4-piperidyl ester
α-(3-Methylbut-1-yn-3-enyl)mandelic acid 1-methyl-4-piperidyl ester

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

NCI60_002106 [DBID]
NSC263548 [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: 457.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.6±3.0 kJ/mol
Flash Point: 230.5±28.7 °C
Index of Refraction: 1.577
Molar Refractivity: 89.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.00
ACD/LogD (pH 5.5): 1.71
ACD/BCF (pH 5.5): 3.48
ACD/KOC (pH 5.5): 20.27
ACD/LogD (pH 7.4): 3.39
ACD/BCF (pH 7.4): 167.99
ACD/KOC (pH 7.4): 977.84
Polar Surface Area: 50 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 50.3±5.0 dyne/cm
Molar Volume: 270.7±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.41E-009  (Modified Grain method)
    Subcooled liquid VP: 9.86E-008 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):  560.1
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3694.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.11E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.511E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -7.896  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.556
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5114
   Biowin2 (Non-Linear Model)     :   0.6203
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2019  (months      )
   Biowin4 (Primary Survey Model) :   3.1880  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2519
   Biowin6 (MITI Non-Linear Model):   0.0473
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4069
 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-005 Pa (9.86E-008 mm Hg)
  Log Koa (Koawin est  ): 10.556
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.228 
       Octanol/air (Koa) model:  0.00883 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.892 
       Mackay model           :  0.948 
       Octanol/air (Koa) model:  0.414 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 190.4967 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.674 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.140500 E-17 cm3/molecule-sec
      Half-Life =     1.005 Days (at 7E11 mol/cm3)
      Half-Life =     24.116 Hrs
   Fraction sorbed to airborne particulates (phi): 0.92 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1683
      Log Koc:  3.226 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.808E-005  L/mol-sec
  Kb Half-Life at pH 8:     322.620  years  
  Kb Half-Life at pH 7:    3226.204  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.347 (BCF = 22.23)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  3.11E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.333E+006  hours   (1.389E+005 days)
    Half-Life from Model Lake : 3.636E+007  hours   (1.515E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.64  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.54  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       0.013           1.28         1000       
   Water     14.8            1.44e+003    1000       
   Soil      85              2.88e+003    1000       
   Sediment  0.174           1.3e+004     0          
     Persistence Time: 2.02e+003 hr

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