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Search term: MF = 'C_{15}H_{18}N_{2}O_{2}S'
ChemSpider 2D Image | MFCD01106703 | C15H18N2O2S

MFCD01106703

  • Molecular FormulaC15H18N2O2S
  • Average mass290.381 Da
  • Monoisotopic mass290.108887 Da
  • ChemSpider ID611657

More details:

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

8-((4-METHYL-1-PIPERIDINYL)SULFONYL)QUINOLINE
8-(4-Methyl-piperidine-1-sulfonyl)-quinoline
8-[(4-Methyl-1-piperidinyl)sulfonyl]chinolin [German] [ACD/IUPAC Name]
8-[(4-Méthyl-1-pipéridinyl)sulfonyl]quinoléine [French] [ACD/IUPAC Name]
8-[(4-Methyl-1-piperidinyl)sulfonyl]quinoline [ACD/IUPAC Name]
MFCD01106703
Quinoline, 8-[(4-methyl-1-piperidinyl)sulfonyl]- [ACD/Index Name]
305373-03-9 [RN]
8-((4-methylpiperidin-1-yl)sulfonyl)quinoline
8-(4-methylpiperidin-1-yl)sulfonylquinoline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/11738113 [DBID]
BAS 01124291 [DBID]
BIM-0029398.P001 [DBID]
CBMicro_029272 [DBID]
EU-0046046 [DBID]
ZINC00083097 [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: 463.0±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.4±3.0 kJ/mol
    Flash Point: 233.8±26.5 °C
    Index of Refraction: 1.610
    Molar Refractivity: 80.5±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.81
    ACD/LogD (pH 5.5): 2.81
    ACD/BCF (pH 5.5): 80.73
    ACD/KOC (pH 5.5): 805.98
    ACD/LogD (pH 7.4): 2.81
    ACD/BCF (pH 7.4): 80.97
    ACD/KOC (pH 7.4): 808.30
    Polar Surface Area: 59 Å2
    Polarizability: 31.9±0.5 10-24cm3
    Surface Tension: 50.6±3.0 dyne/cm
    Molar Volume: 232.1±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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.97E-008  (Modified Grain method)
    Subcooled liquid VP: 1.27E-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):  40.17
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  392.22 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.56E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.825E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -7.837  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.817
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6093
   Biowin2 (Non-Linear Model)     :   0.2470
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5575  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4288  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0107
   Biowin6 (MITI Non-Linear Model):   0.0134
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2567
 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):  0.000169 Pa (1.27E-006 mm Hg)
  Log Koa (Koawin est  ): 10.817
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0177 
       Octanol/air (Koa) model:  0.0161 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.39 
       Mackay model           :  0.586 
       Octanol/air (Koa) model:  0.563 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.7765 E-12 cm3/molecule-sec
      Half-Life =     0.359 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.311 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.488 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.739E+004
      Log Koc:  4.573 

 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 = 1.591 (BCF = 39.01)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  3.56E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.803E+006  hours   (1.168E+005 days)
    Half-Life from Model Lake : 3.057E+007  hours   (1.274E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               5.52  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.40  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       0.00499         8.62         1000       
   Water     13              900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  0.283           8.1e+003     0          
     Persistence Time: 1.76e+003 hr

    Click to predict properties on the Chemicalize site


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