ChemSpider 2D Image | 2-(4-(methylamino)phenyl)benzo[d]thiazol-6-ol | C14H12N2OS

2-(4-(methylamino)phenyl)benzo[d]thiazol-6-ol

  • Molecular FormulaC14H12N2OS
  • Average mass256.323 Da
  • Monoisotopic mass256.067047 Da
  • ChemSpider ID8346992

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

2-(4-(methylamino)phenyl)benzo[d]thiazol-6-ol
2-(4'-METHYLAMINOPHENYL)-6-HYDROXYBENZOTHIAZOLE
2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-ol [ACD/IUPAC Name]
2-[4-(Methylamino)phenyl]-1,3-benzothiazol-6-ol [German] [ACD/IUPAC Name]
2-[4-(Méthylamino)phényl]-1,3-benzothiazol-6-ol [French] [ACD/IUPAC Name]
566169-93-5 [RN]
6-benzothiazolol, 2-[4-(methylamino)phenyl]- [ACD/Index Name]
2-(4-Methylamino-phenyl)-benzothiazol-6-ol
2-[4-(Methylamino)phenyl]-6-benzo[d]thiazolol; 6-OH-β-1(Free base); 6-OH-β-1 (Free base)
2-[4-(Methylamino)-phenyl]-6-benzothiazolol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

K6396E6G8G [DBID]
UNII:K6396E6G8G [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 475.7±51.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.7±3.0 kJ/mol
Flash Point: 241.5±30.4 °C
Index of Refraction: 1.743
Molar Refractivity: 76.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.33
ACD/LogD (pH 5.5): 3.21
ACD/BCF (pH 5.5): 161.24
ACD/KOC (pH 5.5): 1321.72
ACD/LogD (pH 7.4): 3.19
ACD/BCF (pH 7.4): 153.39
ACD/KOC (pH 7.4): 1257.38
Polar Surface Area: 73 Å2
Polarizability: 30.4±0.5 10-24cm3
Surface Tension: 64.0±3.0 dyne/cm
Molar Volume: 189.4±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) =  3.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.76E-009  (Modified Grain method)
    Subcooled liquid VP: 2.07E-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):  193.1
       log Kow used: 3.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  852.82 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.32E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.314E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.08  (KowWin est)
  Log Kaw used:  -13.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.103
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5076
   Biowin2 (Non-Linear Model)     :   0.1639
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5542  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4092  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0860
   Biowin6 (MITI Non-Linear Model):   0.0086
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1086
 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):  2.76E-005 Pa (2.07E-007 mm Hg)
  Log Koa (Koawin est  ): 16.103
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.109 
       Octanol/air (Koa) model:  3.11E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.797 
       Mackay model           :  0.897 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.6298 E-12 cm3/molecule-sec
      Half-Life =     0.182 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.189 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.847 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.395E+004
      Log Koc:  4.379 

 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 = 1.674 (BCF = 47.2)
       log Kow used: 3.08 (estimated)

 Volatilization from Water:
    Henry LC:  2.32E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.04E+011  hours   (1.683E+010 days)
    Half-Life from Model Lake : 4.408E+012  hours   (1.837E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               6.43  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.30  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       1.11e-007       4.38         1000       
   Water     12.6            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  0.342           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

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