ChemSpider 2D Image | (3S)-3-(2-Ethoxy-2-oxoethyl)piperidinium | C9H18NO2

(3S)-3-(2-Ethoxy-2-oxoethyl)piperidinium

  • Molecular FormulaC9H18NO2
  • Average mass172.244 Da
  • Monoisotopic mass172.133209 Da
  • ChemSpider ID5379857

  • Charge - Charge

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3S)-3-(2-Ethoxy-2-oxoethyl)piperidinium [ACD/IUPAC Name]
(3S)-3-(2-Ethoxy-2-oxoethyl)piperidinium [German] [ACD/IUPAC Name]
(3S)-3-(2-Éthoxy-2-oxoéthyl)pipéridinium [French] [ACD/IUPAC Name]
Piperidinium, 3-(2-ethoxy-2-oxoethyl)-, (3S)- [ACD/Index Name]

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

ZINC02529851 [DBID]

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

Density:
Boiling Point: 232.8±13.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.0±3.0 kJ/mol
Flash Point: 94.6±19.8 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.14
ACD/LogD (pH 5.5): -1.75
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 43 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  248.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  45.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0185  (Modified Grain method)
    Subcooled liquid VP: 0.0284 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):  2.469e+004
       log Kow used: 1.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  88533 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 :   7.20E-008  atm-m3/mole
   Group Method:   3.79E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.688E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.64  (KowWin est)
  Log Kaw used:  -5.531  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.171
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9940
   Biowin2 (Non-Linear Model)     :   0.9969
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9854  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8729  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7703
   Biowin6 (MITI Non-Linear Model):   0.8083
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7170
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.79 Pa (0.0284 mm Hg)
  Log Koa (Koawin est  ): 7.171
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.92E-007 
       Octanol/air (Koa) model:  3.64E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.86E-005 
       Mackay model           :  6.34E-005 
       Octanol/air (Koa) model:  0.000291 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.8220 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.383 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.6E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  145.8
      Log Koc:  2.164 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.685E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.303  years  
  Kb Half-Life at pH 7:      13.034  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.561 (BCF = 3.639)
       log Kow used: 1.64 (estimated)

 Volatilization from Water:
    Henry LC:  3.79E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.022E+005  hours   (8423 days)
    Half-Life from Model Lake : 2.205E+006  hours   (9.189E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       0.0624          2.76         1000       
   Water     29              360          1000       
   Soil      70.9            720          1000       
   Sediment  0.0748          3.24e+003    0          
     Persistence Time: 591 hr

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