ChemSpider 2D Image | 4-(2-Amino-4-thiazolyl)phenol | C9H8N2OS

4-(2-Amino-4-thiazolyl)phenol

  • Molecular FormulaC9H8N2OS
  • Average mass192.238 Da
  • Monoisotopic mass192.035736 Da
  • ChemSpider ID307794

More details:

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

4-(2-Amino-1,3-thiazol-4-yl)phenol [ACD/IUPAC Name]
4-(2-Amino-1,3-thiazol-4-yl)phenol [German] [ACD/IUPAC Name]
4-(2-Amino-1,3-thiazol-4-yl)phénol [French] [ACD/IUPAC Name]
4-(2-Amino-4-thiazolyl)phenol
4-(2-aminothiazol-4-yl)phenol
57634-55-6 [RN]
Phenol, 4-(2-amino-4-thiazolyl)- [ACD/Index Name]
[57634-55-6] [RN]
2-Amino-4-(4-hydroxyphenyl)-thiazole
3fu3
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD01624171 [DBID]
A3002/0126441 [DBID]
AE-641/01182060 [DBID]
BAS 08769613 [DBID]
NSC405294 [DBID]
SDCCGMLS-0065861.P001 [DBID]
ZINC00045490 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 417.8±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.7±3.0 kJ/mol
Flash Point: 206.5±21.8 °C
Index of Refraction: 1.701
Molar Refractivity: 53.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.36
ACD/LogD (pH 5.5): 1.47
ACD/BCF (pH 5.5): 7.58
ACD/KOC (pH 5.5): 144.37
ACD/LogD (pH 7.4): 1.48
ACD/BCF (pH 7.4): 7.69
ACD/KOC (pH 7.4): 146.38
Polar Surface Area: 87 Å2
Polarizability: 21.2±0.5 10-24cm3
Surface Tension: 69.5±3.0 dyne/cm
Molar Volume: 138.1±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) =  2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.76E-007  (Modified Grain method)
    Subcooled liquid VP: 8.78E-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):  2875
       log Kow used: 2.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  75650 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.188E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (KowWin est)
  Log Kaw used:  -12.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.465
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5381
   Biowin2 (Non-Linear Model)     :   0.3275
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6958  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5017  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0879
   Biowin6 (MITI Non-Linear Model):   0.0407
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1618
 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):  0.00117 Pa (8.78E-006 mm Hg)
  Log Koa (Koawin est  ): 14.465
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00256 
       Octanol/air (Koa) model:  71.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0847 
       Mackay model           :  0.17 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.9336 E-12 cm3/molecule-sec
      Half-Life =     0.383 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.595 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.127 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1485
      Log Koc:  3.172 

 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 = 0.925 (BCF = 8.405)
       log Kow used: 2.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.516E+010  hours   (3.132E+009 days)
    Half-Life from Model Lake :   8.2E+011  hours   (3.417E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.36  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.26  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       9.19         1000       
   Water     21.1            900          1000       
   Soil      78.8            1.8e+003     1000       
   Sediment  0.0935          8.1e+003     0          
     Persistence Time: 1.48e+003 hr

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