ChemSpider 2D Image | (2R,4S)-1,2-Dimethyl-4-phenyl-4-piperidinyl propionate | C16H23NO2

(2R,4S)-1,2-Dimethyl-4-phenyl-4-piperidinyl propionate

  • Molecular FormulaC16H23NO2
  • Average mass261.359 Da
  • Monoisotopic mass261.172882 Da
  • ChemSpider ID117617

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2R,4S)-1,2-Dimethyl-4-phenyl-4-piperidinyl propionate [ACD/IUPAC Name]
(2R,4S)-1,2-Dimethyl-4-phenyl-4-piperidinylpropionat [German] [ACD/IUPAC Name]
4-Piperidinol, 1,2-dimethyl-4-phenyl-, propanoate (ester), (2R,4S)- [ACD/Index Name]
Propionate de (2R,4S)-1,2-diméthyl-4-phényl-4-pipéridinyle [French] [ACD/IUPAC Name]
1,2-dimethyl-4-phenyl-4-(propionyloxy)piperidine
4-Piperidinol, 1,2-dimethyl-4-phenyl-, propanoate (ester), trans-(±)-
79973-90-3 [RN]
Dmppop
β-1,2-Dimethyl-4-phenyl-4-(propionyloxy)piperidine

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

Density: 1.1±0.1 g/cm3
Boiling Point: 338.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.2±3.0 kJ/mol
Flash Point: 110.3±18.8 °C
Index of Refraction: 1.536
Molar Refractivity: 76.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.68
ACD/LogD (pH 5.5): 0.66
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.34
ACD/LogD (pH 7.4): 2.30
ACD/BCF (pH 7.4): 26.53
ACD/KOC (pH 7.4): 279.72
Polar Surface Area: 30 Å2
Polarizability: 30.4±0.5 10-24cm3
Surface Tension: 40.5±5.0 dyne/cm
Molar Volume: 246.1±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) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  337.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.37E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000258 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):  237.7
       log Kow used: 3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  244.37 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.323E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  -6.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.731
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5362
   Biowin2 (Non-Linear Model)     :   0.7738
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3169  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2631  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4245
   Biowin6 (MITI Non-Linear Model):   0.2066
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1934
 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):  0.0344 Pa (0.000258 mm Hg)
  Log Koa (Koawin est  ): 9.731
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.72E-005 
       Octanol/air (Koa) model:  0.00132 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00314 
       Mackay model           :  0.00693 
       Octanol/air (Koa) model:  0.0956 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.8864 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.190 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00503 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5825
      Log Koc:  3.765 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.071E-002  L/mol-sec
  Kb Half-Life at pH 8:     158.191  days   
  Kb Half-Life at pH 7:       4.331  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.953 (BCF = 89.75)
       log Kow used: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.395E+004  hours   (3081 days)
    Half-Life from Model Lake : 8.069E+005  hours   (3.362E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              11.94  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.77  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       0.0496          2.38         1000       
   Water     14.8            900          1000       
   Soil      84.2            1.8e+003     1000       
   Sediment  0.952           8.1e+003     0          
     Persistence Time: 1.36e+003 hr

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