ChemSpider 2D Image | 6-{(E)-[4-(1-Piperidinyl)phenyl]diazenyl}-1,3-benzothiazole | C18H18N4S

6-{(E)-[4-(1-Piperidinyl)phenyl]diazenyl}-1,3-benzothiazole

  • Molecular FormulaC18H18N4S
  • Average mass322.427 Da
  • Monoisotopic mass322.125214 Da
  • ChemSpider ID114000

  • Double-bond stereo - Double-bond stereo

More details:

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

6-(4-N-Piperidinylphenyl)azobenzothiazole
6-{(E)-[4-(1-Piperidinyl)phenyl]diazenyl}-1,3-benzothiazol [German] [ACD/IUPAC Name]
6-{(E)-[4-(1-Piperidinyl)phenyl]diazenyl}-1,3-benzothiazole [ACD/IUPAC Name]
6-{(E)-[4-(1-Pipéridinyl)phényl]diazényl}-1,3-benzothiazole [French] [ACD/IUPAC Name]
Benzothiazole, 6-[(E)-2-[4-(1-piperidinyl)phenyl]diazenyl]- [ACD/Index Name]
6-((p-Piperidinophenyl)azo)benzothiazole
6-(4-N-PIPERIDINYLPHENYL)AZOBENZO[D]THIAZOLE
84713-38-2 [RN]
9062-95-7 [RN]
Benzothiazole, 6-((4-(1-piperidinyl)phenyl)azo)- (9CI)
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 526.0±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.0±3.0 kJ/mol
Flash Point: 271.9±24.6 °C
Index of Refraction: 1.705
Molar Refractivity: 96.2±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.87
ACD/LogD (pH 5.5): 4.90
ACD/BCF (pH 5.5): 3118.04
ACD/KOC (pH 5.5): 10998.74
ACD/LogD (pH 7.4): 4.91
ACD/BCF (pH 7.4): 3147.43
ACD/KOC (pH 7.4): 11102.40
Polar Surface Area: 69 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 54.5±7.0 dyne/cm
Molar Volume: 247.7±7.0 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) =  5.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.82E-009  (Modified Grain method)
    Subcooled liquid VP: 2.36E-007 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):  0.03549
       log Kow used: 5.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.95231 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.67E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.566E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.83  (KowWin est)
  Log Kaw used:  -9.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.996
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1470
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9315  (months      )
   Biowin4 (Primary Survey Model) :   3.0418  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2134
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6023
 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):  3.15E-005 Pa (2.36E-007 mm Hg)
  Log Koa (Koawin est  ): 14.996
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0953 
       Octanol/air (Koa) model:  243 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.775 
       Mackay model           :  0.884 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.4576 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.485 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.83 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.192E+004
      Log Koc:  4.622 

 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 = 1.000 (BCF = 10)
       log Kow used: 5.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.67E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.295E+007  hours   (2.623E+006 days)
    Half-Life from Model Lake : 6.868E+008  hours   (2.861E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              91.27  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.51  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       0.00027         2.97         1000       
   Water     2.86            1.44e+003    1000       
   Soil      53.3            2.88e+003    1000       
   Sediment  43.9            1.3e+004     0          
     Persistence Time: 4.91e+003 hr

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