ChemSpider 2D Image | 1-{2-[(4,6-Dimethoxy-2-pyrimidinyl)amino]-4-methyl-1,3-thiazol-5-yl}ethanone | C12H14N4O3S

1-{2-[(4,6-Dimethoxy-2-pyrimidinyl)amino]-4-methyl-1,3-thiazol-5-yl}ethanone

  • Molecular FormulaC12H14N4O3S
  • Average mass294.330 Da
  • Monoisotopic mass294.078674 Da
  • ChemSpider ID1632921

More details:

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

1-{2-[(4,6-Dimethoxy-2-pyrimidinyl)amino]-4-methyl-1,3-thiazol-5-yl}ethanon [German] [ACD/IUPAC Name]
1-{2-[(4,6-Dimethoxy-2-pyrimidinyl)amino]-4-methyl-1,3-thiazol-5-yl}ethanone [ACD/IUPAC Name]
1-{2-[(4,6-Diméthoxy-2-pyrimidinyl)amino]-4-méthyl-1,3-thiazol-5-yl}éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[2-[(4,6-dimethoxy-2-pyrimidinyl)amino]-4-methyl-5-thiazolyl]- [ACD/Index Name]
1-[2-(4,6-Dimethoxy-pyrimidin-2-ylamino)-4-methyl-thiazol-5-yl]-ethanone
1-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]-4-methyl-1,3-thiazol-5-yl]ethanone
1-{2-[(4,6-dimethoxypyrimidin-2-yl)amino]-4-methyl-1,3-thiazol-5-yl}ethanone
692265-70-6 [RN]

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

MLS000088126 [DBID]
SMR000072354 [DBID]
ZINC02827985 [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: 510.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.1±3.0 kJ/mol
    Flash Point: 262.5±32.9 °C
    Index of Refraction: 1.611
    Molar Refractivity: 76.5±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.06
    ACD/LogD (pH 5.5): 0.94
    ACD/BCF (pH 5.5): 3.08
    ACD/KOC (pH 5.5): 77.76
    ACD/LogD (pH 7.4): 0.94
    ACD/BCF (pH 7.4): 3.08
    ACD/KOC (pH 7.4): 77.77
    Polar Surface Area: 114 Å2
    Polarizability: 30.3±0.5 10-24cm3
    Surface Tension: 55.8±3.0 dyne/cm
    Molar Volume: 220.4±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) =  3.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.92E-008  (Modified Grain method)
    Subcooled liquid VP: 2.83E-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):  27.33
       log Kow used: 3.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4636 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.40E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.122E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.14  (KowWin est)
  Log Kaw used:  -10.464  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.604
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6990
   Biowin2 (Non-Linear Model)     :   0.8239
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2002  (months      )
   Biowin4 (Primary Survey Model) :   3.3782  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2379
   Biowin6 (MITI Non-Linear Model):   0.0379
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1835
 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):  0.000377 Pa (2.83E-006 mm Hg)
  Log Koa (Koawin est  ): 13.604
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00795 
       Octanol/air (Koa) model:  9.86 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.223 
       Mackay model           :  0.389 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.8972 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.636 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.306 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  25.94
      Log Koc:  1.414 

 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 = 0.881 (BCF = 7.609)
       log Kow used: 3.14 (estimated)

 Volatilization from Water:
    Henry LC:  8.4E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.196E+009  hours   (4.982E+007 days)
    Half-Life from Model Lake : 1.304E+010  hours   (5.435E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               7.07  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.94  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       5.76e-006       1.27         1000       
   Water     10.1            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.355           1.3e+004     0          
     Persistence Time: 2.73e+003 hr

    Click to predict properties on the Chemicalize site


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