ChemSpider 2D Image | 2-(2-Benzothiazolyl)cyclohexanecarboxylic acid | C14H15NO2S

2-(2-Benzothiazolyl)cyclohexanecarboxylic acid

  • Molecular FormulaC14H15NO2S
  • Average mass261.339 Da
  • Monoisotopic mass261.082336 Da
  • ChemSpider ID4143413

More details:

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

2-(1,3-Benzothiazol-2-yl)cyclohexancarbonsäure [German] [ACD/IUPAC Name]
2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylic acid
2-(1,3-Benzothiazol-2-yl)cyclohexanecarboxylic acid [ACD/IUPAC Name]
2-(2-Benzothiazolyl)cyclohexanecarboxylic acid
852400-09-0 [RN]
Acide 2-(1,3-benzothiazol-2-yl)cyclohexanecarboxylique [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 2-(2-benzothiazolyl)- [ACD/Index Name]
[852400-09-0] [RN]
2-(benzo[d]thiazol-2-yl)cyclohexanecarboxylic acid
2-Benzo[1,3]dioxol-5-yl-6-ethylsulfanyl-2,3-dihydrothiopyran-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD06655498 [DBID]
BAS 14744250 [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: 455.0±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.3±3.0 kJ/mol
    Flash Point: 229.0±26.8 °C
    Index of Refraction: 1.647
    Molar Refractivity: 72.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.33
    ACD/LogD (pH 5.5): 1.81
    ACD/BCF (pH 5.5): 6.60
    ACD/KOC (pH 5.5): 55.35
    ACD/LogD (pH 7.4): 0.04
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 78 Å2
    Polarizability: 28.8±0.5 10-24cm3
    Surface Tension: 61.0±3.0 dyne/cm
    Molar Volume: 199.7±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) =  4.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.33E-008  (Modified Grain method)
    Subcooled liquid VP: 2.36E-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):  14.04
       log Kow used: 4.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  56.978 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.58E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.550E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (KowWin est)
  Log Kaw used:  -9.642  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.812
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7505
   Biowin2 (Non-Linear Model)     :   0.6266
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9114  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7877  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2303
   Biowin6 (MITI Non-Linear Model):   0.0891
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1192
 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):  0.000315 Pa (2.36E-006 mm Hg)
  Log Koa (Koawin est  ): 13.812
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00953 
       Octanol/air (Koa) model:  15.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.256 
       Mackay model           :  0.433 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.9158 E-12 cm3/molecule-sec
      Half-Life =     0.383 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.598 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.344 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3364
      Log Koc:  3.527 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.17 (estimated)

 Volatilization from Water:
    Henry LC:  5.58E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.696E+008  hours   (7.068E+006 days)
    Half-Life from Model Lake :  1.85E+009  hours   (7.71E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              38.38  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    37.99  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       0.000138        9.2          1000       
   Water     15.4            360          1000       
   Soil      81.7            720          1000       
   Sediment  2.85            3.24e+003    0          
     Persistence Time: 803 hr

    Click to predict properties on the Chemicalize site


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