ChemSpider 2D Image | Ethyl (3S,4R)-4-(3-isopropoxyphenyl)-1,3-dimethyl-4-piperidinyl carbonate | C19H29NO4

Ethyl (3S,4R)-4-(3-isopropoxyphenyl)-1,3-dimethyl-4-piperidinyl carbonate

  • Molecular FormulaC19H29NO4
  • Average mass335.438 Da
  • Monoisotopic mass335.209656 Da
  • ChemSpider ID8720176

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

Carbonate d'éthyle et de (3S,4R)-4-(3-isopropoxyphényl)-1,3-diméthyl-4-pipéridinyle [French] [ACD/IUPAC Name]
Carbonic acid, (3S,4R)-1,3-dimethyl-4-[3-(1-methylethoxy)phenyl]-4-piperidinyl ethyl ester [ACD/Index Name]
Ethyl (3S,4R)-4-(3-isopropoxyphenyl)-1,3-dimethyl-4-piperidinyl carbonate [ACD/IUPAC Name]
Ethyl-(3S,4R)-4-(3-isopropoxyphenyl)-1,3-dimethyl-4-piperidinylcarbonat [German] [ACD/IUPAC Name]
(3S,4R)-1,3-dimethyl-4-[3-(propan-2-yloxy)phenyl]piperidin-4-yl ethyl carbonate
[(3S,4R)-1,3-Dimethyl-4-(3-propan-2-yloxyphenyl)piperidin-4-yl] ethyl carbonate
143919-31-7 [RN]
143957-08-8 [RN]
Carbonic acid ethyl ester 4-(3-isopropoxy-phenyl)-1,3-dimethyl-piperidin-4-yl ester
Carbonic acid, (3S,4R)-1,3-dimethyl-4-[3-(1-methylethoxy)phenyl]-4-piperidinyl ethyl ester (9CI)
More...

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 445.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.4±3.0 kJ/mol
    Flash Point: 223.4±28.7 °C
    Index of Refraction: 1.525
    Molar Refractivity: 94.1±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.91
    ACD/LogD (pH 5.5): 1.75
    ACD/BCF (pH 5.5): 4.91
    ACD/KOC (pH 5.5): 35.44
    ACD/LogD (pH 7.4): 3.25
    ACD/BCF (pH 7.4): 152.65
    ACD/KOC (pH 7.4): 1100.96
    Polar Surface Area: 48 Å2
    Polarizability: 37.3±0.5 10-24cm3
    Surface Tension: 41.1±5.0 dyne/cm
    Molar Volume: 307.2±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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.78E-007  (Modified Grain method)
    Subcooled liquid VP: 8.88E-006 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):  16.56
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.927 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 :   4.71E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.074E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -6.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.015
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3306
   Biowin2 (Non-Linear Model)     :   0.0307
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9328  (months      )
   Biowin4 (Primary Survey Model) :   2.9994  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0025
   Biowin6 (MITI Non-Linear Model):   0.0083
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6350
 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):  0.00118 Pa (8.88E-006 mm Hg)
  Log Koa (Koawin est  ): 11.015
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00253 
       Octanol/air (Koa) model:  0.0254 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0838 
       Mackay model           :  0.169 
       Octanol/air (Koa) model:  0.67 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 154.3546 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.832 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.126 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.837E+004
      Log Koc:  4.453 

 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 = 2.608 (BCF = 405.1)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  4.71E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.277E+005  hours   (9486 days)
    Half-Life from Model Lake : 2.484E+006  hours   (1.035E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              45.27  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.83  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       0.0153          1.66         1000       
   Water     9.63            1.44e+003    1000       
   Soil      84.4            2.88e+003    1000       
   Sediment  5.95            1.3e+004     0          
     Persistence Time: 2.41e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement