ChemSpider 2D Image | (6Z)-6-(1,3-Benzothiazol-2(3H)-ylidene)-3-(diethylamino)-2,4-cyclohexadien-1-one | C17H18N2OS

(6Z)-6-(1,3-Benzothiazol-2(3H)-ylidene)-3-(diethylamino)-2,4-cyclohexadien-1-one

  • Molecular FormulaC17H18N2OS
  • Average mass298.403 Da
  • Monoisotopic mass298.113983 Da
  • ChemSpider ID4590936

  • Double-bond stereo - Double-bond stereo

More details:

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

(6Z)-6-(1,3-Benzothiazol-2(3H)-yliden)-3-(diethylamino)-2,4-cyclohexadien-1-on [German] [ACD/IUPAC Name]
(6Z)-6-(1,3-Benzothiazol-2(3H)-ylidene)-3-(diethylamino)-2,4-cyclohexadien-1-one [ACD/IUPAC Name]
(6Z)-6-(1,3-Benzothiazol-2(3H)-ylidène)-3-(diéthylamino)-2,4-cyclohexadién-1-one [French] [ACD/IUPAC Name]
2,4-Cyclohexadien-1-one, 6-(2(3H)-benzothiazolylidene)-3-(diethylamino)-, (6Z)- [ACD/Index Name]
2-(2'-Hydroxy-4'-diethylaminophenyl)benzothiazole
55489-32-2 [RN]
AHBT
Phenol, 2-(2-benzothiazolyl)-5-(diethylamino)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 386.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.5±3.0 kJ/mol
Flash Point: 187.3±27.9 °C
Index of Refraction: 1.668
Molar Refractivity: 88.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.46
ACD/LogD (pH 5.5): 2.87
ACD/BCF (pH 5.5): 87.60
ACD/KOC (pH 5.5): 835.99
ACD/LogD (pH 7.4): 2.90
ACD/BCF (pH 7.4): 94.79
ACD/KOC (pH 7.4): 904.59
Polar Surface Area: 58 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 55.7±5.0 dyne/cm
Molar Volume: 237.0±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) =  3.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.49E-008  (Modified Grain method)
    Subcooled liquid VP: 1.1E-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):  233.8
       log Kow used: 3.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  209.94 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.86E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.182E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.21  (KowWin est)
  Log Kaw used:  -8.932  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.142
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1733
   Biowin2 (Non-Linear Model)     :   0.0030
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1275  (months      )
   Biowin4 (Primary Survey Model) :   2.9986  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1493
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6179
 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):  0.000147 Pa (1.1E-006 mm Hg)
  Log Koa (Koawin est  ): 12.142
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0205 
       Octanol/air (Koa) model:  0.34 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.425 
       Mackay model           :  0.621 
       Octanol/air (Koa) model:  0.965 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 171.8273 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.747 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.985000 E-17 cm3/molecule-sec
      Half-Life =     1.163 Days (at 7E11 mol/cm3)
      Half-Life =     27.923 Hrs
   Fraction sorbed to airborne particulates (phi): 0.523 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3453
      Log Koc:  3.538 

 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 = 1.768 (BCF = 58.66)
       log Kow used: 3.21 (estimated)

 Volatilization from Water:
    Henry LC:  2.86E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.536E+007  hours   (1.473E+006 days)
    Half-Life from Model Lake : 3.858E+008  hours   (1.607E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               7.93  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.79  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       0.000281        1.42         1000       
   Water     9.93            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.413           1.3e+004     0          
     Persistence Time: 2.74e+003 hr

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