ChemSpider 2D Image | Ethyl {[2-(1-piperidinyl)ethyl]sulfanyl}acetate | C11H21NO2S

Ethyl {[2-(1-piperidinyl)ethyl]sulfanyl}acetate

  • Molecular FormulaC11H21NO2S
  • Average mass231.355 Da
  • Monoisotopic mass231.129303 Da
  • ChemSpider ID1420453

More details:

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

{[2-(1-Pipéridinyl)éthyl]sulfanyl}acétate d'éthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[[2-(1-piperidinyl)ethyl]thio]-, ethyl ester [ACD/Index Name]
Ethyl {[2-(1-piperidinyl)ethyl]sulfanyl}acetate [ACD/IUPAC Name]
Ethyl-{[2-(1-piperidinyl)ethyl]sulfanyl}acetat [German] [ACD/IUPAC Name]
(2-Piperidin-1-yl-ethylsulfanyl)-acetic acid ethyl ester
725243-37-8 [RN]
AC1LYDSA
AGN-PC-0K9E4C
AKOS003310158
ethyl {[2-(piperidin-1-yl)ethyl]sulfanyl}acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-853/42161662 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 319.3±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.1±3.0 kJ/mol
    Flash Point: 146.9±23.7 °C
    Index of Refraction: 1.500
    Molar Refractivity: 64.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.96
    ACD/LogD (pH 5.5): -0.36
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 1.12
    ACD/BCF (pH 7.4): 1.90
    ACD/KOC (pH 7.4): 21.80
    Polar Surface Area: 55 Å2
    Polarizability: 25.5±0.5 10-24cm3
    Surface Tension: 38.7±3.0 dyne/cm
    Molar Volume: 218.6±3.0 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) =  2.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  307.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000357  (Modified Grain method)
    Subcooled liquid VP: 0.0013 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):  5867
       log Kow used: 2.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8526.7 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 :   1.69E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.852E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.01  (KowWin est)
  Log Kaw used:  -7.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.171
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6063
   Biowin2 (Non-Linear Model)     :   0.8292
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5733  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4549  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5795
   Biowin6 (MITI Non-Linear Model):   0.5922
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6426
 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):  0.173 Pa (0.0013 mm Hg)
  Log Koa (Koawin est  ): 9.171
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.73E-005 
       Octanol/air (Koa) model:  0.000364 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000625 
       Mackay model           :  0.00138 
       Octanol/air (Koa) model:  0.0283 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.8721 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.098 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.001 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  687.3
      Log Koc:  2.837 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.587E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.055  days   
  Kb Half-Life at pH 7:      50.545  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.847 (BCF = 7.028)
       log Kow used: 2.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.27E+005  hours   (2.196E+004 days)
    Half-Life from Model Lake : 5.749E+006  hours   (2.395E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.16  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       0.0143          2.2          1000       
   Water     23.7            900          1000       
   Soil      76.2            1.8e+003     1000       
   Sediment  0.0926          8.1e+003     0          
     Persistence Time: 1.32e+003 hr

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