ChemSpider 2D Image | Ethyl 4-(ethylamino)-2-(methylthio)pyrimidine-5-carboxylate | C10H15N3O2S

Ethyl 4-(ethylamino)-2-(methylthio)pyrimidine-5-carboxylate

  • Molecular FormulaC10H15N3O2S
  • Average mass241.310 Da
  • Monoisotopic mass241.088501 Da
  • ChemSpider ID8689661

More details:

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

185040-33-9 [RN]
4-(Éthylamino)-2-(méthylsulfanyl)-5-pyrimidinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
5-Pyrimidinecarboxylic acid, 4-(ethylamino)-2-(methylthio)-, ethyl ester [ACD/Index Name]
Ethyl 4-(ethylamino)-2-(methylsulfanyl)-5-pyrimidinecarboxylate [ACD/IUPAC Name]
Ethyl 4-(ethylamino)-2-(methylsulfanyl)pyrimidine-5-carboxylate
Ethyl 4-(ethylamino)-2-(methylthio)pyrimidine-5-carboxylate
Ethyl-4-(ethylamino)-2-(methylsulfanyl)-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
Ethyl 4-(ethylamino)-2-methylsulfanylpyrimidine-5-carboxylate
Ethyl4-(ethylamino)-2-(methylthio)pyrimidine-5-carboxylate
ETHYL-4-(ETHYLAMINO)-2-(METHYLTHIO)PYRIMIDINE-5-CARBOXYLATE
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 380.8±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.9±3.0 kJ/mol
    Flash Point: 184.1±22.3 °C
    Index of Refraction: 1.554
    Molar Refractivity: 63.6±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.59
    ACD/LogD (pH 5.5): 3.37
    ACD/BCF (pH 5.5): 213.09
    ACD/KOC (pH 5.5): 1614.24
    ACD/LogD (pH 7.4): 3.37
    ACD/BCF (pH 7.4): 213.81
    ACD/KOC (pH 7.4): 1619.71
    Polar Surface Area: 89 Å2
    Polarizability: 25.2±0.5 10-24cm3
    Surface Tension: 53.7±5.0 dyne/cm
    Molar Volume: 198.7±5.0 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) =  2.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000146 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):  91.01
       log Kow used: 2.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16306 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.92E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.512E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.88  (KowWin est)
  Log Kaw used:  -8.923  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.803
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5731
   Biowin2 (Non-Linear Model)     :   0.8525
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6712  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6202  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2886
   Biowin6 (MITI Non-Linear Model):   0.1012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4480
 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):  0.0195 Pa (0.000146 mm Hg)
  Log Koa (Koawin est  ): 11.803
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000154 
       Octanol/air (Koa) model:  0.156 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00554 
       Mackay model           :  0.0122 
       Octanol/air (Koa) model:  0.926 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.6283 E-12 cm3/molecule-sec
      Half-Life =     0.920 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.038 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00886 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  35.88
      Log Koc:  1.555 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.521 (BCF = 33.15)
       log Kow used: 2.88 (estimated)

 Volatilization from Water:
    Henry LC:  2.92E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.115E+007  hours   (1.298E+006 days)
    Half-Life from Model Lake : 3.398E+008  hours   (1.416E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.79  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.67  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       0.000228        22.1         1000       
   Water     13.4            900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  0.234           8.1e+003     0          
     Persistence Time: 1.76e+003 hr

    Click to predict properties on the Chemicalize site


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