ChemSpider 2D Image | 1-[4-(1,3-Benzothiazol-2-yl)-1-piperidinyl]-2-ethyl-1-butanone | C18H24N2OS

1-[4-(1,3-Benzothiazol-2-yl)-1-piperidinyl]-2-ethyl-1-butanone

  • Molecular FormulaC18H24N2OS
  • Average mass316.461 Da
  • Monoisotopic mass316.160919 Da
  • ChemSpider ID20543530

More details:

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

1-[4-(1,3-Benzothiazol-2-yl)-1-piperidinyl]-2-ethyl-1-butanon [German] [ACD/IUPAC Name]
1-[4-(1,3-Benzothiazol-2-yl)-1-piperidinyl]-2-ethyl-1-butanone [ACD/IUPAC Name]
1-[4-(1,3-Benzothiazol-2-yl)-1-pipéridinyl]-2-éthyl-1-butanone [French] [ACD/IUPAC Name]
1-Butanone, 1-[4-(2-benzothiazolyl)-1-piperidinyl]-2-ethyl- [ACD/Index Name]
1-(4-benzothiazol-2-ylpiperidyl)-2-ethylbutan-1-one
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-ethylbutan-1-one
941409-32-1 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 483.0±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.8±3.0 kJ/mol
Flash Point: 245.9±26.8 °C
Index of Refraction: 1.589
Molar Refractivity: 93.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.35
ACD/LogD (pH 5.5): 4.12
ACD/BCF (pH 5.5): 798.74
ACD/KOC (pH 5.5): 4160.38
ACD/LogD (pH 7.4): 4.12
ACD/BCF (pH 7.4): 798.79
ACD/KOC (pH 7.4): 4160.67
Polar Surface Area: 61 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 48.2±3.0 dyne/cm
Molar Volume: 276.2±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) =  4.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1E-008  (Modified Grain method)
    Subcooled liquid VP: 5.2E-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):  1.212
       log Kow used: 4.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6043 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.68E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.436E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.58  (KowWin est)
  Log Kaw used:  -10.403  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.983
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8617
   Biowin2 (Non-Linear Model)     :   0.8561
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3708  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5281  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0483
   Biowin6 (MITI Non-Linear Model):   0.0378
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9479
 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):  6.93E-005 Pa (5.2E-007 mm Hg)
  Log Koa (Koawin est  ): 14.983
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0433 
       Octanol/air (Koa) model:  236 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.61 
       Mackay model           :  0.776 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.6097 E-12 cm3/molecule-sec
      Half-Life =     0.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.267 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.693 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.845E+005
      Log Koc:  5.266 

 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 = 2.824 (BCF = 667.4)
       log Kow used: 4.58 (estimated)

 Volatilization from Water:
    Henry LC:  9.68E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.076E+009  hours   (4.483E+007 days)
    Half-Life from Model Lake : 1.174E+010  hours   (4.891E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              60.17  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.61  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       2.07e-005       4.53         1000       
   Water     9.78            900          1000       
   Soil      81.4            1.8e+003     1000       
   Sediment  8.8             8.1e+003     0          
     Persistence Time: 2.02e+003 hr

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