ChemSpider 2D Image | 6-(Benzothiazol-2-ylcarbamoyl)-3-methyl-cyclohex-3-enecarboxylic acid | C16H16N2O3S

6-(Benzothiazol-2-ylcarbamoyl)-3-methyl-cyclohex-3-enecarboxylic acid

  • Molecular FormulaC16H16N2O3S
  • Average mass316.375 Da
  • Monoisotopic mass316.088165 Da
  • ChemSpider ID2362590

More details:






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

332410-15-8 [RN]
3-Cyclohexene-1-carboxylic acid, 6-[(2-benzothiazolylamino)carbonyl]-3-methyl- [ACD/Index Name]
6-(1,3-Benzothiazol-2-ylcarbamoyl)-3-methyl-3-cyclohexen-1-carbonsäure [German] [ACD/IUPAC Name]
6-(1,3-Benzothiazol-2-ylcarbamoyl)-3-methyl-3-cyclohexene-1-carboxylic acid [ACD/IUPAC Name]
6-(1,3-Benzothiazol-2-ylcarbamoyl)-3-methylcyclohex-3-ene-1-carboxylic acid
6-(benzo[d]thiazol-2-ylcarbamoyl)-3-methylcyclohex-3-enecarboxylic acid
6-(Benzothiazol-2-ylcarbamoyl)-3-methyl-cyclohex-3-enecarboxylic acid
Acide 6-(1,3-benzothiazol-2-ylcarbamoyl)-3-méthyl-3-cyclohexène-1-carboxylique [French] [ACD/IUPAC Name]
[332410-15-8] [RN]
6-(benzothiazol-2-ylcarbamoyl)-3-methylcyclohex-3-enecarboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00463613 [DBID]
MFCD00828099 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.690
Molar Refractivity: 86.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.22
ACD/LogD (pH 5.5): 2.06
ACD/BCF (pH 5.5): 10.78
ACD/KOC (pH 5.5): 83.73
ACD/LogD (pH 7.4): 0.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.38
Polar Surface Area: 108 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 71.5±3.0 dyne/cm
Molar Volume: 225.4±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) =  3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-011  (Modified Grain method)
    Subcooled liquid VP: 2.29E-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):  5.503
       log Kow used: 3.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  303.51 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 :   7.98E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.014E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (KowWin est)
  Log Kaw used:  -15.486  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.296
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8798
   Biowin2 (Non-Linear Model)     :   0.8642
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8104  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9823  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1825
   Biowin6 (MITI Non-Linear Model):   0.0209
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2410
 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):  3.05E-007 Pa (2.29E-009 mm Hg)
  Log Koa (Koawin est  ): 19.296
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.83 
       Octanol/air (Koa) model:  4.85E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 146.1040 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.878 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4637
      Log Koc:  3.666 

 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: 3.81 (estimated)

 Volatilization from Water:
    Henry LC:  7.98E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.305E+014  hours   (5.438E+012 days)
    Half-Life from Model Lake : 1.424E+015  hours   (5.932E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              22.20  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    21.94  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       8.23e-008       0.469        1000       
   Water     15.8            360          1000       
   Soil      82.8            720          1000       
   Sediment  1.34            3.24e+003    0          
     Persistence Time: 791 hr




                    

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