ChemSpider 2D Image | (2-Ethyl-1-piperidinyl){2-[(2-methoxyethyl)sulfanyl]phenyl}methanone | C17H25NO2S

(2-Ethyl-1-piperidinyl){2-[(2-methoxyethyl)sulfanyl]phenyl}methanone

  • Molecular FormulaC17H25NO2S
  • Average mass307.451 Da
  • Monoisotopic mass307.160614 Da
  • ChemSpider ID12545972

More details:

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

(2-Ethyl-1-piperidinyl){2-[(2-methoxyethyl)sulfanyl]phenyl}methanon [German] [ACD/IUPAC Name]
(2-Ethyl-1-piperidinyl){2-[(2-methoxyethyl)sulfanyl]phenyl}methanone [ACD/IUPAC Name]
(2-Éthyl-1-pipéridinyl){2-[(2-méthoxyéthyl)sulfanyl]phényl}méthanone [French] [ACD/IUPAC Name]
(2-ethylpiperidin-1-yl){2-[(2-methoxyethyl)sulfanyl]phenyl}methanone
Methanone, (2-ethyl-1-piperidinyl)[2-[(2-methoxyethyl)thio]phenyl]- [ACD/Index Name]
(2-Ethyl-piperidin-1-yl)-[2-(2-methoxy-ethylsulfanyl)-phenyl]-methanone
(2-ethylpiperidino){2-[(2-methoxyethyl)sulfanyl]phenyl}methanone
2-ETHYL-1-{2-[(2-METHOXYETHYL)SULFANYL]BENZOYL}PIPERIDINE
2-ethyl-1-{2-[(2-methoxyethyl)thio]benzoyl}piperidine
2-ethylpiperidyl 2-(2-methoxyethylthio)phenyl ketone
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 441.7±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.9±3.0 kJ/mol
Flash Point: 220.9±24.6 °C
Index of Refraction: 1.562
Molar Refractivity: 89.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.85
ACD/LogD (pH 5.5): 3.85
ACD/BCF (pH 5.5): 495.21
ACD/KOC (pH 5.5): 2954.85
ACD/LogD (pH 7.4): 3.85
ACD/BCF (pH 7.4): 495.21
ACD/KOC (pH 7.4): 2954.85
Polar Surface Area: 55 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 45.5±5.0 dyne/cm
Molar Volume: 275.4±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) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-007  (Modified Grain method)
    Subcooled liquid VP: 2.82E-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):  16.09
       log Kow used: 3.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.925 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.79E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.268E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -9.444  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.764
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4640
   Biowin2 (Non-Linear Model)     :   0.1096
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4569  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5998  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1989
   Biowin6 (MITI Non-Linear Model):   0.0499
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8925
 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):  0.000376 Pa (2.82E-006 mm Hg)
  Log Koa (Koawin est  ): 12.764
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00798 
       Octanol/air (Koa) model:  1.43 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.224 
       Mackay model           :  0.39 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.0940 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.563 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.307 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2365
      Log Koc:  3.374 

 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 = 1.860 (BCF = 72.41)
       log Kow used: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  8.79E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.168E+008  hours   (4.866E+006 days)
    Half-Life from Model Lake : 1.274E+009  hours   (5.309E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               9.54  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.39  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       8.9e-005        3.13         1000       
   Water     11.9            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.566           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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