ChemSpider 2D Image | ethyl 2-({1-ethyl-5,7-dimethyl-4-oxopyrido[2,3-d]pyrimidin-2-yl}sulfanyl)acetate | C15H19N3O3S

ethyl 2-({1-ethyl-5,7-dimethyl-4-oxopyrido[2,3-d]pyrimidin-2-yl}sulfanyl)acetate

  • Molecular FormulaC15H19N3O3S
  • Average mass321.395 Da
  • Monoisotopic mass321.114716 Da
  • ChemSpider ID12551343

More details:

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

[(1-Éthyl-5,7-diméthyl-4-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl)sulfanyl]acétate d'éthyle [French] [ACD/IUPAC Name]
937599-92-3 [RN]
Acetic acid, 2-[(1-ethyl-1,4-dihydro-5,7-dimethyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)thio]-, ethyl ester [ACD/Index Name]
Ethyl [(1-ethyl-5,7-dimethyl-4-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl)sulfanyl]acetate [ACD/IUPAC Name]
ethyl [(1-ethyl-5,7-dimethyl-4-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl)thio]acetate
ethyl 2-({1-ethyl-5,7-dimethyl-4-oxo-1H,4H-pyrido[2,3-d]pyrimidin-2-yl}sulfanyl)acetate
ethyl 2-({1-ethyl-5,7-dimethyl-4-oxopyrido[2,3-d]pyrimidin-2-yl}sulfanyl)acetate
Ethyl-[(1-ethyl-5,7-dimethyl-4-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl)sulfanyl]acetat [German] [ACD/IUPAC Name]
AG-C-10070
AGN-PC-02GYLF
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 493.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.0±3.0 kJ/mol
    Flash Point: 252.2±31.5 °C
    Index of Refraction: 1.613
    Molar Refractivity: 86.8±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.10
    ACD/LogD (pH 5.5): 2.26
    ACD/BCF (pH 5.5): 30.60
    ACD/KOC (pH 5.5): 402.78
    ACD/LogD (pH 7.4): 2.26
    ACD/BCF (pH 7.4): 30.60
    ACD/KOC (pH 7.4): 402.81
    Polar Surface Area: 97 Å2
    Polarizability: 34.4±0.5 10-24cm3
    Surface Tension: 45.4±7.0 dyne/cm
    Molar Volume: 249.4±7.0 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) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.75E-009  (Modified Grain method)
    Subcooled liquid VP: 2.82E-007 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):  54.87
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12878 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.34E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.661E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -13.661  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.261
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7235
   Biowin2 (Non-Linear Model)     :   0.8850
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2653  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4572  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3064
   Biowin6 (MITI Non-Linear Model):   0.0627
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7289
 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):  3.76E-005 Pa (2.82E-007 mm Hg)
  Log Koa (Koawin est  ): 16.261
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0798 
       Octanol/air (Koa) model:  4.48E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.742 
       Mackay model           :  0.865 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 187.5202 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.684 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.803 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7206
      Log Koc:  3.858 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.587E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.055  days   
  Kb Half-Life at pH 7:      50.545  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.305 (BCF = 20.19)
       log Kow used: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  5.34E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.966E+012  hours   (8.19E+010 days)
    Half-Life from Model Lake : 2.144E+013  hours   (8.935E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.41  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.31  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       2.19e-008       1.37         1000       
   Water     15.1            900          1000       
   Soil      84.7            1.8e+003     1000       
   Sediment  0.15            8.1e+003     0          
     Persistence Time: 1.68e+003 hr

    Click to predict properties on the Chemicalize site


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