ChemSpider 2D Image | Ethyl 5-methyl-4-oxo-2-(pyridin-2-ylmethyl)-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylate | C16H15N3O3S

Ethyl 5-methyl-4-oxo-2-(pyridin-2-ylmethyl)-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylate

  • Molecular FormulaC16H15N3O3S
  • Average mass329.374 Da
  • Monoisotopic mass329.083405 Da
  • ChemSpider ID1824348

More details:

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

5-Méthyl-4-oxo-2-(2-pyridinylméthyl)-3,4-dihydrothiéno[2,3-d]pyrimidine-6-carboxylate d'éthyle [French] [ACD/IUPAC Name]
731778-58-8 [RN]
Ethyl 5-methyl-4-oxo-2-(2-pyridinylmethyl)-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylate [ACD/IUPAC Name]
ethyl 5-methyl-4-oxo-2-(pyridin-2-ylmethyl)-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylate
Ethyl 5-methyl-4-oxo-2-(pyridin-2-ylmethyl)-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylate
Ethyl-5-methyl-4-oxo-2-(2-pyridinylmethyl)-3,4-dihydrothieno[2,3-d]pyrimidin-6-carboxylat [German] [ACD/IUPAC Name]
Thieno[2,3-d]pyrimidine-6-carboxylic acid, 3,4-dihydro-5-methyl-4-oxo-2-(2-pyridinylmethyl)-, ethyl ester [ACD/Index Name]
ethyl 5-methyl-4-oxo-2-[(pyridin-2-yl)methyl]-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylate
MFCD04629865 [MDL number]

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

ZINC03328043 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.684
Molar Refractivity: 88.3±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.56
ACD/LogD (pH 5.5): 1.92
ACD/BCF (pH 5.5): 16.73
ACD/KOC (pH 5.5): 256.79
ACD/LogD (pH 7.4): 1.95
ACD/BCF (pH 7.4): 17.77
ACD/KOC (pH 7.4): 272.83
Polar Surface Area: 109 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 54.5±7.0 dyne/cm
Molar Volume: 232.6±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) =  1.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.32E-013  (Modified Grain method)
    Subcooled liquid VP: 2.11E-010 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):  3385
       log Kow used: 1.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11796 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.07E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.372E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.97  (KowWin est)
  Log Kaw used:  -12.605  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.575
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8752
   Biowin2 (Non-Linear Model)     :   0.9827
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2683  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7196  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1965
   Biowin6 (MITI Non-Linear Model):   0.0360
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4445
 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):  2.81E-008 Pa (2.11E-010 mm Hg)
  Log Koa (Koawin est  ): 14.575
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  107 
       Octanol/air (Koa) model:  92.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.4259 E-12 cm3/molecule-sec
      Half-Life =     0.169 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.024 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.312500 E-17 cm3/molecule-sec
      Half-Life =     0.873 Days (at 7E11 mol/cm3)
      Half-Life =     20.955 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.265E+004
      Log Koc:  4.102 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.954E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.238  years  
  Kb Half-Life at pH 7:     112.381  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.820 (BCF = 6.614)
       log Kow used: 1.97 (estimated)

 Volatilization from Water:
    Henry LC:  6.07E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.751E+011  hours   (7.294E+009 days)
    Half-Life from Model Lake :  1.91E+012  hours   (7.957E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.22  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       0.000419        3.39         1000       
   Water     23.6            900          1000       
   Soil      76.3            1.8e+003     1000       
   Sediment  0.088           8.1e+003     0          
     Persistence Time: 1.4e+003 hr

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