ChemSpider 2D Image | 1'-benzyl-3H-spiro[benzo[d]thiazole-2,4'-piperidine] | C18H20N2S

1'-benzyl-3H-spiro[benzo[d]thiazole-2,4'-piperidine]

  • Molecular FormulaC18H20N2S
  • Average mass296.430 Da
  • Monoisotopic mass296.134705 Da
  • ChemSpider ID2093185

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

1'-Benzyl-3H-spiro[1,3-benzothiazole-2,4'-piperidine] [ACD/IUPAC Name]
1'-Benzyl-3H-spiro[1,3-benzothiazole-2,4'-piperidine] [German] [ACD/IUPAC Name]
1'-Benzyl-3H-spiro[1,3-benzothiazole-2,4'-piperidine] [French] [ACD/IUPAC Name]
1'-benzyl-3H-spiro[benzo[d]thiazole-2,4'-piperidine]
63208-95-7 [RN]
Spiro[benzothiazole-2(3H),4'-piperidine], 1'-(phenylmethyl)- [ACD/Index Name]
1-benzyl-3h-spiro[1,3-benzothiazole-2,4-piperidine]
1'-benzylspiro[3H-1,3-benzothiazole-2,4'-piperidine]
2,3-dihydro-2-spiro[1-(benzyl)piperidin-4-yl]-1,3-benzothiazole
benzylspirobenzothiazolepiperidine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Maybridge2_000114 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 447.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.6±3.0 kJ/mol
    Flash Point: 224.6±28.7 °C
    Index of Refraction: 1.684
    Molar Refractivity: 90.7±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.63
    ACD/LogD (pH 5.5): 1.39
    ACD/BCF (pH 5.5): 1.56
    ACD/KOC (pH 5.5): 8.48
    ACD/LogD (pH 7.4): 3.06
    ACD/BCF (pH 7.4): 72.83
    ACD/KOC (pH 7.4): 395.91
    Polar Surface Area: 41 Å2
    Polarizability: 36.0±0.5 10-24cm3
    Surface Tension: 58.3±5.0 dyne/cm
    Molar Volume: 239.0±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) =  4.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.76E-008  (Modified Grain method)
    Subcooled liquid VP: 2.79E-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):  19.24
       log Kow used: 4.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.5894 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.82E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.573E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.49  (KowWin est)
  Log Kaw used:  -7.495  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.985
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1116
   Biowin2 (Non-Linear Model)     :   0.0052
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9642  (months      )
   Biowin4 (Primary Survey Model) :   2.8751  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2475
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9789
 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):  0.000372 Pa (2.79E-006 mm Hg)
  Log Koa (Koawin est  ): 11.985
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00806 
       Octanol/air (Koa) model:  0.237 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.226 
       Mackay model           :  0.392 
       Octanol/air (Koa) model:  0.95 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 129.9241 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.988 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.309 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.955E+004
      Log Koc:  4.842 

 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 = 2.757 (BCF = 570.9)
       log Kow used: 4.49 (estimated)

 Volatilization from Water:
    Henry LC:  7.82E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.289E+006  hours   (5.371E+004 days)
    Half-Life from Model Lake : 1.406E+007  hours   (5.859E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              55.50  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    54.98  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       0.00434         1.98         1000       
   Water     8.06            1.44e+003    1000       
   Soil      84.2            2.88e+003    1000       
   Sediment  7.77            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

    Click to predict properties on the Chemicalize site


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