ChemSpider 2D Image | Ethyl 4-amino-5-methyl-2-{[2-(1-piperidinyl)ethyl]sulfanyl}thieno[2,3-d]pyrimidine-6-carboxylate | C17H24N4O2S2

Ethyl 4-amino-5-methyl-2-{[2-(1-piperidinyl)ethyl]sulfanyl}thieno[2,3-d]pyrimidine-6-carboxylate

  • Molecular FormulaC17H24N4O2S2
  • Average mass380.528 Da
  • Monoisotopic mass380.134064 Da
  • ChemSpider ID17486503

More details:

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

4-Amino-5-méthyl-2-{[2-(1-pipéridinyl)éthyl]sulfanyl}thiéno[2,3-d]pyrimidine-6-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-amino-5-methyl-2-{[2-(1-piperidinyl)ethyl]sulfanyl}thieno[2,3-d]pyrimidine-6-carboxylate [ACD/IUPAC Name]
Ethyl-4-amino-5-methyl-2-{[2-(1-piperidinyl)ethyl]sulfanyl}thieno[2,3-d]pyrimidin-6-carboxylat [German] [ACD/IUPAC Name]
Thieno[2,3-d]pyrimidine-6-carboxylic acid, 4-amino-5-methyl-2-[[2-(1-piperidinyl)ethyl]thio]-, ethyl ester [ACD/Index Name]
4-Amino-5-methyl-2-(2-piperidin-1-yl-ethylsulfanyl)-thieno[2,3-d]pyrimidine-6-carboxylic acid ethyl ester
903851-53-6 [RN]
ethyl 4-amino-5-methyl-2-(2-piperidin-1-ylethylsulfanyl)thieno[2,3-d]pyrimidine-6-carboxylate
ethyl 4-amino-5-methyl-2-{[2-(piperidin-1-yl)ethyl]sulfanyl}thieno[2,3-d]pyrimidine-6-carboxylate

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 584.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.3±3.0 kJ/mol
    Flash Point: 307.3±32.9 °C
    Index of Refraction: 1.648
    Molar Refractivity: 104.3±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.50
    ACD/LogD (pH 5.5): 1.04
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.60
    ACD/LogD (pH 7.4): 2.73
    ACD/BCF (pH 7.4): 42.02
    ACD/KOC (pH 7.4): 275.96
    Polar Surface Area: 135 Å2
    Polarizability: 41.3±0.5 10-24cm3
    Surface Tension: 68.5±5.0 dyne/cm
    Molar Volume: 286.6±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) =  4.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.43E-011  (Modified Grain method)
    Subcooled liquid VP: 6.1E-009 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):  12.9
       log Kow used: 4.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7066.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.98E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.719E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.10  (KowWin est)
  Log Kaw used:  -13.789  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.889
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3562
   Biowin2 (Non-Linear Model)     :   0.1338
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0339  (months      )
   Biowin4 (Primary Survey Model) :   3.0628  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0300
   Biowin6 (MITI Non-Linear Model):   0.0051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3182
 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):  8.13E-007 Pa (6.1E-009 mm Hg)
  Log Koa (Koawin est  ): 17.889
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.69 
       Octanol/air (Koa) model:  1.9E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 313.0497 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.600 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.564E+004
      Log Koc:  4.409 

 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 = 2.459 (BCF = 287.8)
       log Kow used: 4.10 (estimated)

 Volatilization from Water:
    Henry LC:  3.98E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.87E+012  hours   (1.196E+011 days)
    Half-Life from Model Lake : 3.131E+013  hours   (1.304E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              34.83  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.47  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       3.99e-007       0.82         1000       
   Water     8.36            1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  3.2             1.3e+004     0          
     Persistence Time: 2.95e+003 hr

    Click to predict properties on the Chemicalize site


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