ChemSpider 2D Image | 4-(2,4-DIMETHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YLAMINE | C9H10N4S

4-(2,4-DIMETHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YLAMINE

  • Molecular FormulaC9H10N4S
  • Average mass206.268 Da
  • Monoisotopic mass206.062622 Da
  • ChemSpider ID394901

More details:






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

2-Pyrimidinamine, 4-(2,4-dimethyl-5-thiazolyl)- [ACD/Index Name]
4-(2,4-Dimethyl-1,3-thiazol-5-yl)-2-pyrimidinamin [German] [ACD/IUPAC Name]
4-(2,4-Dimethyl-1,3-thiazol-5-yl)-2-pyrimidinamine [ACD/IUPAC Name]
4-(2,4-Diméthyl-1,3-thiazol-5-yl)-2-pyrimidinamine [French] [ACD/IUPAC Name]
4-(2,4-DIMETHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YLAMINE
[364334-94-1]
364334-94-1 [RN]
4-(2,4-DIMETHYL-1,3-THIAZOL-5-YL)PYRIMIDIN-2-AMINE
4-(2,4-Dimethylthiazol-5-yl)pyrimidin-2-amine
4-(dimethyl-1,3-thiazol-5-yl)pyrimidin-2-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Maybridge3_001247 [DBID]
ZINC00141286 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 426.1±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.1±3.0 kJ/mol
Flash Point: 211.5±26.5 °C
Index of Refraction: 1.643
Molar Refractivity: 57.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.03
ACD/LogD (pH 5.5): 1.13
ACD/BCF (pH 5.5): 4.28
ACD/KOC (pH 5.5): 98.49
ACD/LogD (pH 7.4): 1.13
ACD/BCF (pH 7.4): 4.29
ACD/KOC (pH 7.4): 98.64
Polar Surface Area: 93 Å2
Polarizability: 22.8±0.5 10-24cm3
Surface Tension: 63.1±3.0 dyne/cm
Molar Volume: 158.7±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) =  1.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.89E-006  (Modified Grain method)
    Subcooled liquid VP: 3.83E-005 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):  1331
       log Kow used: 1.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3452.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.43E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.854E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.74  (KowWin est)
  Log Kaw used:  -8.003  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.743
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5249
   Biowin2 (Non-Linear Model)     :   0.3378
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4587  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3047  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0402
   Biowin6 (MITI Non-Linear Model):   0.0219
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3761
 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):  0.00511 Pa (3.83E-005 mm Hg)
  Log Koa (Koawin est  ): 9.743
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000587 
       Octanol/air (Koa) model:  0.00136 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0208 
       Mackay model           :  0.0449 
       Octanol/air (Koa) model:  0.098 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.7311 E-12 cm3/molecule-sec
      Half-Life =     0.451 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.409 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0328 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  266.2
      Log Koc:  2.425 

 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 = 0.639 (BCF = 4.351)
       log Kow used: 1.74 (estimated)

 Volatilization from Water:
    Henry LC:  2.43E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.46E+006  hours   (1.442E+005 days)
    Half-Life from Model Lake : 3.775E+007  hours   (1.573E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       0.00262         10.8         1000       
   Water     28.1            900          1000       
   Soil      71.8            1.8e+003     1000       
   Sediment  0.0838          8.1e+003     0          
     Persistence Time: 1.29e+003 hr




                    

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