ChemSpider 2D Image | 2-[1-(Benzylsulfonyl)-4-piperidinyl]-1,3-benzothiazole | C19H20N2O2S2

2-[1-(Benzylsulfonyl)-4-piperidinyl]-1,3-benzothiazole

  • Molecular FormulaC19H20N2O2S2
  • Average mass372.504 Da
  • Monoisotopic mass372.096619 Da
  • ChemSpider ID1184448

More details:

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

2-[1-(Benzylsulfonyl)-4-piperidinyl]-1,3-benzothiazol [German] [ACD/IUPAC Name]
2-[1-(Benzylsulfonyl)-4-piperidinyl]-1,3-benzothiazole [ACD/IUPAC Name]
2-[1-(Benzylsulfonyl)-4-pipéridinyl]-1,3-benzothiazole [French] [ACD/IUPAC Name]
Benzothiazole, 2-[1-[(phenylmethyl)sulfonyl]-4-piperidinyl]- [ACD/Index Name]
2-(1-phenylmethanesulfonylpiperidin-4-yl)-1,3-benzothiazole
606081-96-3 [RN]
BENZO[D]THIAZOLE,2-[1-[BENZYLSULFONYL]-PIPERIDIN-4-YL]-
Benzothiazole, 2-[1-[(phenylmethyl)sulfonyl]-4-piperidinyl]- (9CI)
MFCD02082918 [MDL number]

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

Bionet1_003786 [DBID]
ZINC01327413 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 559.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.1±3.0 kJ/mol
    Flash Point: 292.0±32.9 °C
    Index of Refraction: 1.683
    Molar Refractivity: 103.4±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.28
    ACD/LogD (pH 5.5): 4.10
    ACD/BCF (pH 5.5): 774.34
    ACD/KOC (pH 5.5): 4069.01
    ACD/LogD (pH 7.4): 4.10
    ACD/BCF (pH 7.4): 774.39
    ACD/KOC (pH 7.4): 4069.30
    Polar Surface Area: 87 Å2
    Polarizability: 41.0±0.5 10-24cm3
    Surface Tension: 66.3±5.0 dyne/cm
    Molar Volume: 272.5±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) =  4.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.29E-011  (Modified Grain method)
    Subcooled liquid VP: 7.05E-009 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):  0.6718
       log Kow used: 4.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1951 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.75E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.859E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.48  (KowWin est)
  Log Kaw used:  -9.712  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.192
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7530
   Biowin2 (Non-Linear Model)     :   0.5238
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3231  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2467  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3086
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3734
 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):  9.4E-007 Pa (7.05E-009 mm Hg)
  Log Koa (Koawin est  ): 14.192
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.19 
       Octanol/air (Koa) model:  38.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.8667 E-12 cm3/molecule-sec
      Half-Life =     0.191 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.297 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.267E+005
      Log Koc:  5.917 

 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 = 2.752 (BCF = 564.3)
       log Kow used: 4.48 (estimated)

 Volatilization from Water:
    Henry LC:  4.75E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.379E+008  hours   (9.912E+006 days)
    Half-Life from Model Lake : 2.595E+009  hours   (1.081E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              54.97  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    54.46  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       0.00582         4.6          1000       
   Water     10.2            900          1000       
   Soil      82.4            1.8e+003     1000       
   Sediment  7.33            8.1e+003     0          
     Persistence Time: 1.94e+003 hr

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