ChemSpider 2D Image | 4-[(4-Phenyl-2-thiazolyl)amino]phenol | C15H12N2OS

4-[(4-Phenyl-2-thiazolyl)amino]phenol

  • Molecular FormulaC15H12N2OS
  • Average mass268.334 Da
  • Monoisotopic mass268.067047 Da
  • ChemSpider ID607490

More details:

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

3394-73-8 [RN]
4-[(4-Phenyl-1,3-thiazol-2-yl)amino]phenol [ACD/IUPAC Name]
4-[(4-Phenyl-1,3-thiazol-2-yl)amino]phenol [German] [ACD/IUPAC Name]
4-[(4-Phényl-1,3-thiazol-2-yl)amino]phénol [French] [ACD/IUPAC Name]
4-[(4-Phenyl-2-thiazolyl)amino]phenol
Phenol, 4-[(4-phenyl-2-thiazolyl)amino]- [ACD/Index Name]
4-((4-phenyl-1,3-thiazol-2-yl)amino)phenol
4-(4-Phenyl-thiazol-2-ylamino)-phenol
AC1LF3ZO
AGN-PC-0JV33Z
More...

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

AG-690/13702861 [DBID]
BAS 08769286 [DBID]
ZINC00073545 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 485.0±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.9±3.0 kJ/mol
    Flash Point: 247.1±29.3 °C
    Index of Refraction: 1.706
    Molar Refractivity: 78.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.34
    ACD/LogD (pH 5.5): 3.54
    ACD/BCF (pH 5.5): 288.19
    ACD/KOC (pH 5.5): 2000.59
    ACD/LogD (pH 7.4): 3.54
    ACD/BCF (pH 7.4): 289.62
    ACD/KOC (pH 7.4): 2010.55
    Polar Surface Area: 73 Å2
    Polarizability: 31.1±0.5 10-24cm3
    Surface Tension: 61.9±3.0 dyne/cm
    Molar Volume: 201.9±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) =  3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.21E-009  (Modified Grain method)
    Subcooled liquid VP: 1.87E-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):  7.539
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.281 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.97E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.972E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  -12.612  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.582
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6299
   Biowin2 (Non-Linear Model)     :   0.4998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5496  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3968  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0974
   Biowin6 (MITI Non-Linear Model):   0.0085
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0971
 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):  2.49E-005 Pa (1.87E-007 mm Hg)
  Log Koa (Koawin est  ): 16.582
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.12 
       Octanol/air (Koa) model:  9.38E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.813 
       Mackay model           :  0.906 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.4047 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.184 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.859 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.26E+004
      Log Koc:  4.797 

 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 = 2.360 (BCF = 229.1)
       log Kow used: 3.97 (estimated)

 Volatilization from Water:
    Henry LC:  5.97E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.607E+011  hours   (6.694E+009 days)
    Half-Life from Model Lake : 1.753E+012  hours   (7.302E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              28.71  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.40  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       2.96e-007       2.37         1000       
   Water     11              900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  2.41            8.1e+003     0          
     Persistence Time: 1.89e+003 hr

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