ChemSpider 2D Image | 3-[4-(2,4-DIMETHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YLAMINO]-PHENOL | C15H14N4OS

3-[4-(2,4-DIMETHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YLAMINO]-PHENOL

  • Molecular FormulaC15H14N4OS
  • Average mass298.363 Da
  • Monoisotopic mass298.088837 Da
  • ChemSpider ID394904

More details:

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

3-[4-(2,4-DIMETHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YLAMINO]-PHENOL
3-{[4-(2,4-Dimethyl-1,3-thiazol-5-yl)-2-pyrimidinyl]amino}phenol [German] [ACD/IUPAC Name]
3-{[4-(2,4-Dimethyl-1,3-thiazol-5-yl)-2-pyrimidinyl]amino}phenol [ACD/IUPAC Name]
3-{[4-(2,4-Diméthyl-1,3-thiazol-5-yl)-2-pyrimidinyl]amino}phénol [French] [ACD/IUPAC Name]
Phenol, 3-[[4-(2,4-dimethyl-5-thiazolyl)-2-pyrimidinyl]amino]- [ACD/Index Name]
3-{[4-(dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino}phenol
CK5

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

Density: 1.4±0.1 g/cm3
Boiling Point: 531.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.8±3.0 kJ/mol
Flash Point: 275.3±32.9 °C
Index of Refraction: 1.690
Molar Refractivity: 84.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.67
ACD/LogD (pH 5.5): 2.86
ACD/BCF (pH 5.5): 88.01
ACD/KOC (pH 5.5): 857.93
ACD/LogD (pH 7.4): 2.86
ACD/BCF (pH 7.4): 87.41
ACD/KOC (pH 7.4): 852.10
Polar Surface Area: 99 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 66.1±3.0 dyne/cm
Molar Volume: 220.9±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) =  3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.31E-010  (Modified Grain method)
    Subcooled liquid VP: 2.25E-008 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):  27.04
       log Kow used: 3.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.04478 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.806E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (KowWin est)
  Log Kaw used:  -12.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.362
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5969
   Biowin2 (Non-Linear Model)     :   0.2550
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3116  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2115  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1367
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6771
 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):  3E-006 Pa (2.25E-008 mm Hg)
  Log Koa (Koawin est  ): 15.362
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1 
       Octanol/air (Koa) model:  565 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.973 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.4120 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.817E+004
      Log Koc:  4.259 

 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 = 1.704 (BCF = 50.62)
       log Kow used: 3.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.224E+010  hours   (3.01E+009 days)
    Half-Life from Model Lake :  7.88E+011  hours   (3.283E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               6.85  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.72  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       5.61e-006       1.28         1000       
   Water     12.4            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.371           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

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