ChemSpider 2D Image | 4-[2-(6-Benzothiazolyl)diazenyl]-N,N-dimethylbenzenamine | C15H14N4S

4-[2-(6-Benzothiazolyl)diazenyl]-N,N-dimethylbenzenamine

  • Molecular FormulaC15H14N4S
  • Average mass282.363 Da
  • Monoisotopic mass282.093903 Da
  • ChemSpider ID27054

  • Double-bond stereo - Double-bond stereo

More details:

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

N,N-dimethyl-4-(6-benzothiazolylazo)aniline
18463-85-9 [RN]
4-[(E)-1,3-Benzothiazol-6-yldiazenyl]-N,N-dimethylanilin [German] [ACD/IUPAC Name]
4-[(E)-1,3-Benzothiazol-6-yldiazenyl]-N,N-dimethylaniline [ACD/IUPAC Name]
4-[(E)-1,3-Benzothiazol-6-yldiazényl]-N,N-diméthylaniline [French] [ACD/IUPAC Name]
4-[2-(6-Benzothiazolyl)diazenyl]-N,N-dimethylbenzenamine
Benzenamine, 4-[(E)-2-(6-benzothiazolyl)diazenyl]-N,N-dimethyl- [ACD/Index Name]
4-(6-benzothiazolylazo)-N,N-dimethylbenzenamine
6-((p-(Dimethylamino)phenyl)azo)benzothiazole
6-(4-dimethylaminophenylazobenzothiazole)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 5389277 [DBID]
CCRIS 4064 [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: 467.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.0±3.0 kJ/mol
Flash Point: 236.6±23.2 °C
Index of Refraction: 1.671
Molar Refractivity: 84.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.22
ACD/LogD (pH 5.5): 4.42
ACD/BCF (pH 5.5): 1349.37
ACD/KOC (pH 5.5): 6039.38
ACD/LogD (pH 7.4): 4.43
ACD/BCF (pH 7.4): 1361.88
ACD/KOC (pH 7.4): 6095.37
Polar Surface Area: 69 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 48.5±7.0 dyne/cm
Molar Volume: 226.3±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) =  4.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-007  (Modified Grain method)
    Subcooled liquid VP: 3.16E-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):  0.8838
       log Kow used: 4.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.5662 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.465E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.46  (KowWin est)
  Log Kaw used:  -9.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.639
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1660
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0200  (months      )
   Biowin4 (Primary Survey Model) :   3.0996  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1920
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1614
 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):  0.000421 Pa (3.16E-006 mm Hg)
  Log Koa (Koawin est  ): 13.639
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00712 
       Octanol/air (Koa) model:  10.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.205 
       Mackay model           :  0.363 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 151.8584 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.845 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.284 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5480
      Log Koc:  3.739 

 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: 4.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.073E+007  hours   (2.53E+006 days)
    Half-Life from Model Lake : 6.625E+008  hours   (2.76E+007 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       9.47e-005       1.69         1000       
   Water     7.77            1.44e+003    1000       
   Soil      85.2            2.88e+003    1000       
   Sediment  6.99            1.3e+004     0          
     Persistence Time: 3.07e+003 hr

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