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Search term: MF = 'C_{13}H_{18}N_{2}O_{2}S'
ChemSpider 2D Image | 5-(1-Piperidinylsulfonyl)indoline | C13H18N2O2S

5-(1-Piperidinylsulfonyl)indoline

  • Molecular FormulaC13H18N2O2S
  • Average mass266.359 Da
  • Monoisotopic mass266.108887 Da
  • ChemSpider ID5419786

More details:

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

1H-Indole, 2,3-dihydro-5-(1-piperidinylsulfonyl)- [ACD/Index Name]
5-(1-Piperidinylsulfonyl)indolin [German] [ACD/IUPAC Name]
5-(1-Piperidinylsulfonyl)indoline [ACD/IUPAC Name]
5-(1-Pipéridinylsulfonyl)indoline [French] [ACD/IUPAC Name]
5-(piperidin-1-ylsulfonyl)indoline
5-(Piperidine-1-sulfonyl)-2,3-dihydro-1H-indole
874593-99-4 [RN]
[874593-99-4] [RN]
5-(piperidin-1-ylsulfonyl)-2,3-dihydro-1H-indole
5-(piperidylsulfonyl)indoline
More...

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

ZINC03888960 [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: 452.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.2±3.0 kJ/mol
    Flash Point: 227.5±31.5 °C
    Index of Refraction: 1.596
    Molar Refractivity: 71.4±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.46
    ACD/LogD (pH 5.5): 2.47
    ACD/BCF (pH 5.5): 44.08
    ACD/KOC (pH 5.5): 523.02
    ACD/LogD (pH 7.4): 2.47
    ACD/BCF (pH 7.4): 44.09
    ACD/KOC (pH 7.4): 523.14
    Polar Surface Area: 58 Å2
    Polarizability: 28.3±0.5 10-24cm3
    Surface Tension: 49.2±3.0 dyne/cm
    Molar Volume: 209.9±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) =  1.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  403.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.36E-007  (Modified Grain method)
    Subcooled liquid VP: 6.93E-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):  5008
       log Kow used: 1.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0433e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.67E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.652E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.86  (KowWin est)
  Log Kaw used:  -6.504  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.364
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7746
   Biowin2 (Non-Linear Model)     :   0.5833
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6350  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5067  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1097
   Biowin6 (MITI Non-Linear Model):   0.0240
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0473
 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):  0.000924 Pa (6.93E-006 mm Hg)
  Log Koa (Koawin est  ): 8.364
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00325 
       Octanol/air (Koa) model:  5.68E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.105 
       Mackay model           :  0.206 
       Octanol/air (Koa) model:  0.00452 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 281.1403 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.392 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.947500 E-17 cm3/molecule-sec
      Half-Life =     0.588 Days (at 7E11 mol/cm3)
      Half-Life =     14.123 Hrs
   Fraction sorbed to airborne particulates (phi): 0.156 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4199
      Log Koc:  3.623 

 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 = 0.734 (BCF = 5.423)
       log Kow used: 1.86 (estimated)

 Volatilization from Water:
    Henry LC:  7.67E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.246E+005  hours   (5191 days)
    Half-Life from Model Lake : 1.359E+006  hours   (5.663E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.04  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       0.0329          0.858        1000       
   Water     30.5            900          1000       
   Soil      69.4            1.8e+003     1000       
   Sediment  0.101           8.1e+003     0          
     Persistence Time: 929 hr

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