ChemSpider 2D Image | 2-[(4-Fluorobenzyl)sulfanyl]-1-(4-morpholinyl)ethanone | C13H16FNO2S

2-[(4-Fluorobenzyl)sulfanyl]-1-(4-morpholinyl)ethanone

  • Molecular FormulaC13H16FNO2S
  • Average mass269.335 Da
  • Monoisotopic mass269.088562 Da
  • ChemSpider ID4222931

More details:

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

2-[(4-Fluorbenzyl)sulfanyl]-1-(4-morpholinyl)ethanon [German] [ACD/IUPAC Name]
2-[(4-Fluorobenzyl)sulfanyl]-1-(4-morpholinyl)ethanone [ACD/IUPAC Name]
2-[(4-Fluorobenzyl)sulfanyl]-1-(4-morpholinyl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-[[(4-fluorophenyl)methyl]thio]-1-(4-morpholinyl)- [ACD/Index Name]
2-(4-Fluoro-benzylsulfanyl)-1-morpholin-4-yl-ethanone
2-[(4-fluorobenzyl)sulfanyl]-1-(morpholin-4-yl)ethanone
2-[(4-fluorobenzyl)sulfanyl]-1-morpholino-1-ethanone
2-[(4-fluorophenyl)methylsulfanyl]-1-morpholin-4-ylethanone
2-[(4-fluorophenyl)methylthio]-1-morpholin-4-ylethan-1-one
2-{[(4-fluorophenyl)methyl]sulfanyl}-1-(morpholin-4-yl)ethan-1-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ChemDiv2_003187 [DBID]
EU-0064556 [DBID]
MLS000521106 [DBID]
SMR000131515 [DBID]
ZINC00262635 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 424.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.9±3.0 kJ/mol
    Flash Point: 210.5±28.7 °C
    Index of Refraction: 1.563
    Molar Refractivity: 69.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.22
    ACD/LogD (pH 5.5): 2.35
    ACD/BCF (pH 5.5): 36.01
    ACD/KOC (pH 5.5): 452.62
    ACD/LogD (pH 7.4): 2.35
    ACD/BCF (pH 7.4): 36.01
    ACD/KOC (pH 7.4): 452.62
    Polar Surface Area: 55 Å2
    Polarizability: 27.7±0.5 10-24cm3
    Surface Tension: 47.9±3.0 dyne/cm
    Molar Volume: 215.2±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) =  1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  376.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.93E-006  (Modified Grain method)
    Subcooled liquid VP: 3.12E-005 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):  564.1
       log Kow used: 1.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7918.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.71E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.841E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.77  (KowWin est)
  Log Kaw used:  -10.819  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.589
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3279
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1342  (months      )
   Biowin4 (Primary Survey Model) :   3.6683  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1618
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8322
 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):  0.00416 Pa (3.12E-005 mm Hg)
  Log Koa (Koawin est  ): 12.589
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000721 
       Octanol/air (Koa) model:  0.953 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0254 
       Mackay model           :  0.0545 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.2461 E-12 cm3/molecule-sec
      Half-Life =     0.146 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.752 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.04 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  899.9
      Log Koc:  2.954 

 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 = 0.665 (BCF = 4.626)
       log Kow used: 1.77 (estimated)

 Volatilization from Water:
    Henry LC:  3.71E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.59E+009  hours   (1.079E+008 days)
    Half-Life from Model Lake : 2.825E+010  hours   (1.177E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       3.09e-006       3.5          1000       
   Water     28.4            1.44e+003    1000       
   Soil      71.5            2.88e+003    1000       
   Sediment  0.0884          1.3e+004     0          
     Persistence Time: 1.69e+003 hr

    Click to predict properties on the Chemicalize site


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