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Search term: MF = 'C_{16}H_{23}N_{3}O_{3}S'
ChemSpider 2D Image | Phenyl[4-(1-piperidinylsulfonyl)-1-piperazinyl]methanone | C16H23N3O3S

Phenyl[4-(1-piperidinylsulfonyl)-1-piperazinyl]methanone

  • Molecular FormulaC16H23N3O3S
  • Average mass337.437 Da
  • Monoisotopic mass337.146027 Da
  • ChemSpider ID1671446

More details:

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

Methanone, phenyl[4-(1-piperidinylsulfonyl)-1-piperazinyl]- [ACD/Index Name]
Phenyl[4-(1-piperidinylsulfonyl)-1-piperazinyl]methanon [German] [ACD/IUPAC Name]
Phenyl[4-(1-piperidinylsulfonyl)-1-piperazinyl]methanone [ACD/IUPAC Name]
Phényl[4-(1-pipéridinylsulfonyl)-1-pipérazinyl]méthanone [French] [ACD/IUPAC Name]
Phenyl[4-(piperidin-1-ylsulfonyl)piperazin-1-yl]methanone
1-benzoyl-4-(1-piperidinylsulfonyl)piperazine
825607-81-6 [RN]
AC1M3AJI
AGN-PC-0KDS5T
CHEMBL1432862
More...

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

AP-124/43238044 [DBID]
MLS000066664 [DBID]
SMR000082004 [DBID]
ZINC02881996 [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: 527.8±39.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.3±3.0 kJ/mol
    Flash Point: 273.0±27.1 °C
    Index of Refraction: 1.628
    Molar Refractivity: 89.6±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -0.67
    ACD/LogD (pH 5.5): 0.48
    ACD/BCF (pH 5.5): 1.37
    ACD/KOC (pH 5.5): 43.49
    ACD/LogD (pH 7.4): 0.48
    ACD/BCF (pH 7.4): 1.37
    ACD/KOC (pH 7.4): 43.49
    Polar Surface Area: 69 Å2
    Polarizability: 35.5±0.5 10-24cm3
    Surface Tension: 62.4±5.0 dyne/cm
    Molar Volume: 252.3±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) =  1.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.88E-010  (Modified Grain method)
    Subcooled liquid VP: 7.12E-008 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):  697.6
       log Kow used: 1.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4238.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.50E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.652E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.20  (KowWin est)
  Log Kaw used:  -11.576  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.776
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9251
   Biowin2 (Non-Linear Model)     :   0.9375
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4213  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5712  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0535
   Biowin6 (MITI Non-Linear Model):   0.0266
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0709
 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):  9.49E-006 Pa (7.12E-008 mm Hg)
  Log Koa (Koawin est  ): 12.776
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.316 
       Octanol/air (Koa) model:  1.47 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.919 
       Mackay model           :  0.962 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.1730 E-12 cm3/molecule-sec
      Half-Life =     0.146 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.754 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.941 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4716
      Log Koc:  3.674 

 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 = 0.223 (BCF = 1.672)
       log Kow used: 1.20 (estimated)

 Volatilization from Water:
    Henry LC:  6.5E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.655E+010  hours   (6.894E+008 days)
    Half-Life from Model Lake : 1.805E+011  hours   (7.521E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       1.44e-005       3.51         1000       
   Water     38              900          1000       
   Soil      61.9            1.8e+003     1000       
   Sediment  0.0846          8.1e+003     0          
     Persistence Time: 1.1e+003 hr

    Click to predict properties on the Chemicalize site


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