ChemSpider 2D Image | 2-(Cyclohexylsulfanyl)-1-(4-morpholinyl)ethanone | C12H21NO2S

2-(Cyclohexylsulfanyl)-1-(4-morpholinyl)ethanone

  • Molecular FormulaC12H21NO2S
  • Average mass243.366 Da
  • Monoisotopic mass243.129303 Da
  • ChemSpider ID1809824

More details:

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

2-(Cyclohexylsulfanyl)-1-(4-morpholinyl)ethanon [German] [ACD/IUPAC Name]
2-(Cyclohexylsulfanyl)-1-(4-morpholinyl)ethanone [ACD/IUPAC Name]
2-(Cyclohexylsulfanyl)-1-(4-morpholinyl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-(cyclohexylthio)-1-(4-morpholinyl)- [ACD/Index Name]

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

IFLab1_004383 [DBID]
IFLab2_000235 [DBID]
ZINC00443944 [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: 406.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.8±3.0 kJ/mol
Flash Point: 199.6±27.3 °C
Index of Refraction: 1.542
Molar Refractivity: 67.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.38
ACD/LogD (pH 5.5): 1.93
ACD/BCF (pH 5.5): 17.31
ACD/KOC (pH 5.5): 267.94
ACD/LogD (pH 7.4): 1.93
ACD/BCF (pH 7.4): 17.31
ACD/KOC (pH 7.4): 267.94
Polar Surface Area: 55 Å2
Polarizability: 26.7±0.5 10-24cm3
Surface Tension: 45.0±5.0 dyne/cm
Molar Volume: 213.8±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) =  2.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-005  (Modified Grain method)
    Subcooled liquid VP: 8.55E-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):  387.1
       log Kow used: 2.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30864 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.17E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.513E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.13  (KowWin est)
  Log Kaw used:  -9.533  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.663
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4945
   Biowin2 (Non-Linear Model)     :   0.2341
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5985  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6923  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3556
   Biowin6 (MITI Non-Linear Model):   0.2154
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0037
 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):  0.0114 Pa (8.55E-005 mm Hg)
  Log Koa (Koawin est  ): 11.663
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000263 
       Octanol/air (Koa) model:  0.113 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00942 
       Mackay model           :  0.0206 
       Octanol/air (Koa) model:  0.9 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.9437 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.381 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.015 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  301.3
      Log Koc:  2.479 

 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 = 0.943 (BCF = 8.78)
       log Kow used: 2.13 (estimated)

 Volatilization from Water:
    Henry LC:  7.17E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.274E+008  hours   (5.308E+006 days)
    Half-Life from Model Lake :  1.39E+009  hours   (5.79E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.29  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       6.65e-005       2.76         1000       
   Water     20.8            900          1000       
   Soil      79.1            1.8e+003     1000       
   Sediment  0.0946          8.1e+003     0          
     Persistence Time: 1.49e+003 hr

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