ChemSpider 2D Image | MFCD00094327 | C12H14N2S

MFCD00094327

  • Molecular FormulaC12H14N2S
  • Average mass218.318 Da
  • Monoisotopic mass218.087769 Da
  • ChemSpider ID68591

More details:

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

2-(1-Piperidinyl)-1,3-benzothiazol [German] [ACD/IUPAC Name]
2-(1-Piperidinyl)-1,3-benzothiazole [ACD/IUPAC Name]
2-(1-Pipéridinyl)-1,3-benzothiazole [French] [ACD/IUPAC Name]
2-(1-piperidinyl)-1,3-benzothiazole|2-PIPERIDINOBENZOTHIAZOLE
2-(1-Piperidinyl)benzothiazole
2-(piperidin-1-yl)-1,3-benzothiazole
2-(Piperidin-1-yl)benzo[d]thiazole
220-658-4 [EINECS]
2851-08-3 [RN]
Benzothiazole, 2-(1-piperidinyl)- [ACD/Index Name]
More...

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

AIDS124897 [DBID]
AIDS-124897 [DBID]
NSC 55897 [DBID]
NSC55897 [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: 349.5±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.4±3.0 kJ/mol
    Flash Point: 165.2±23.2 °C
    Index of Refraction: 1.653
    Molar Refractivity: 65.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.96
    ACD/LogD (pH 5.5): 3.22
    ACD/BCF (pH 5.5): 160.51
    ACD/KOC (pH 5.5): 1276.27
    ACD/LogD (pH 7.4): 3.27
    ACD/BCF (pH 7.4): 180.04
    ACD/KOC (pH 7.4): 1431.55
    Polar Surface Area: 44 Å2
    Polarizability: 25.9±0.5 10-24cm3
    Surface Tension: 55.0±3.0 dyne/cm
    Molar Volume: 178.5±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) =  4.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000142 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):  5.483
       log Kow used: 4.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  314.71 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.13E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.754E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.46  (KowWin est)
  Log Kaw used:  -6.601  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.061
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4383
   Biowin2 (Non-Linear Model)     :   0.0899
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4619  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2448  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1093
   Biowin6 (MITI Non-Linear Model):   0.0496
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2206
 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):  0.0189 Pa (0.000142 mm Hg)
  Log Koa (Koawin est  ): 11.061
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000158 
       Octanol/air (Koa) model:  0.0282 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00569 
       Mackay model           :  0.0125 
       Octanol/air (Koa) model:  0.693 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 225.6072 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.569 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0091 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.124E+004
      Log Koc:  4.327 

 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 = 2.732 (BCF = 539.9)
       log Kow used: 4.46 (estimated)

 Volatilization from Water:
    Henry LC:  6.13E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.411E+005  hours   (5880 days)
    Half-Life from Model Lake :  1.54E+006  hours   (6.415E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              53.91  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.40  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       0.022           1.14         1000       
   Water     12.7            900          1000       
   Soil      78.6            1.8e+003     1000       
   Sediment  8.69            8.1e+003     0          
     Persistence Time: 1.49e+003 hr

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