ChemSpider 2D Image | [1-(Butylsulfonyl)-4-piperidinyl](4-thiomorpholinyl)methanone | C14H26N2O3S2

[1-(Butylsulfonyl)-4-piperidinyl](4-thiomorpholinyl)methanone

  • Molecular FormulaC14H26N2O3S2
  • Average mass334.498 Da
  • Monoisotopic mass334.138489 Da
  • ChemSpider ID4975461

More details:

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

[1-(Butylsulfonyl)-4-piperidinyl](4-thiomorpholinyl)methanon [German] [ACD/IUPAC Name]
[1-(Butylsulfonyl)-4-piperidinyl](4-thiomorpholinyl)methanone [ACD/IUPAC Name]
[1-(Butylsulfonyl)-4-pipéridinyl](4-thiomorpholinyl)méthanone [French] [ACD/IUPAC Name]
Methanone, [1-(butylsulfonyl)-4-piperidinyl]-4-thiomorpholinyl- [ACD/Index Name]
4-[1-(BUTANE-1-SULFONYL)PIPERIDINE-4-CARBONYL]THIOMORPHOLINE
4-{[1-(butylsulfonyl)-4-piperidinyl]carbonyl}thiomorpholine

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

ZINC06747128 [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: 525.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.9±3.0 kJ/mol
Flash Point: 271.3±32.9 °C
Index of Refraction: 1.571
Molar Refractivity: 87.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.76
ACD/LogD (pH 5.5): 2.03
ACD/BCF (pH 5.5): 20.69
ACD/KOC (pH 5.5): 304.40
ACD/LogD (pH 7.4): 2.03
ACD/BCF (pH 7.4): 20.69
ACD/KOC (pH 7.4): 304.40
Polar Surface Area: 91 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 53.5±5.0 dyne/cm
Molar Volume: 266.1±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) =  1.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.37E-009  (Modified Grain method)
    Subcooled liquid VP: 2.63E-007 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):  392.7
       log Kow used: 1.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19585 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.898E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.51  (KowWin est)
  Log Kaw used:  -11.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.849
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9069
   Biowin2 (Non-Linear Model)     :   0.9423
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7041  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8396  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1626
   Biowin6 (MITI Non-Linear Model):   0.0401
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9718
 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):  3.51E-005 Pa (2.63E-007 mm Hg)
  Log Koa (Koawin est  ): 12.849
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0856 
       Octanol/air (Koa) model:  1.73 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.756 
       Mackay model           :  0.873 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.2620 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.454 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.814 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5693
      Log Koc:  3.755 

 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 = 0.464 (BCF = 2.912)
       log Kow used: 1.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.561E+009  hours   (3.984E+008 days)
    Half-Life from Model Lake : 1.043E+011  hours   (4.346E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       6.85e-006       2.91         1000       
   Water     32.7            900          1000       
   Soil      67.2            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.19e+003 hr

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