ChemSpider 2D Image | Ethyl 4-{[(6-ethyl-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidin-5-yl)sulfanyl]acetyl}-1-piperazinecarboxylate | C20H27N5O5S

Ethyl 4-{[(6-ethyl-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidin-5-yl)sulfanyl]acetyl}-1-piperazinecarboxylate

  • Molecular FormulaC20H27N5O5S
  • Average mass449.524 Da
  • Monoisotopic mass449.173279 Da
  • ChemSpider ID21094017

More details:

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

1-Piperazinecarboxylic acid, 4-[2-[(6-ethyl-1,2,3,4-tetrahydro-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)thio]acetyl]-, ethyl ester [ACD/Index Name]
4-{2-[(6-Éthyl-1,3-diméthyl-2,4-dioxo-1,2,3,4-tétrahydropyrido[2,3-d]pyrimidin-5-yl)sulfanyl]acétyl}-1-pipérazinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-{[(6-ethyl-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidin-5-yl)sulfanyl]acetyl}-1-piperazinecarboxylate [ACD/IUPAC Name]
Ethyl-4-{[(6-ethyl-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidin-5-yl)sulfanyl]acetyl}-1-piperazincarboxylat [German] [ACD/IUPAC Name]
ethyl 4-{[(6-ethyl-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidin-5-yl)thio]acetyl}piperazine-1-carboxylate

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

Density: 1.4±0.1 g/cm3
Boiling Point: 650.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.8±3.0 kJ/mol
Flash Point: 347.1±34.3 °C
Index of Refraction: 1.637
Molar Refractivity: 115.7±0.4 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 1.58
ACD/LogD (pH 5.5): 1.85
ACD/BCF (pH 5.5): 15.05
ACD/KOC (pH 5.5): 242.35
ACD/LogD (pH 7.4): 1.85
ACD/BCF (pH 7.4): 15.05
ACD/KOC (pH 7.4): 242.37
Polar Surface Area: 129 Å2
Polarizability: 45.8±0.5 10-24cm3
Surface Tension: 70.7±5.0 dyne/cm
Molar Volume: 322.3±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) =  1.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  651.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.46E-015  (Modified Grain method)
    Subcooled liquid VP: 3.24E-012 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):  50.83
       log Kow used: 1.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1368 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.98E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.190E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.72  (KowWin est)
  Log Kaw used:  -23.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.812
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7233
   Biowin2 (Non-Linear Model)     :   0.3241
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8158  (months      )
   Biowin4 (Primary Survey Model) :   3.5110  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4436
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0543
 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):  4.32E-010 Pa (3.24E-012 mm Hg)
  Log Koa (Koawin est  ): 24.812
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.94E+003 
       Octanol/air (Koa) model:  1.59E+012 
   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 =  57.8080 E-12 cm3/molecule-sec
      Half-Life =     0.185 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.220 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1021
      Log Koc:  3.009 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.578E-015  L/mol-sec
  Kb Half-Life at pH 8: 8.519E+012  years  
  Kb Half-Life at pH 7: 8.519E+013  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.625 (BCF = 4.222)
       log Kow used: 1.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.98E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.269E+021  hours   (2.612E+020 days)
    Half-Life from Model Lake : 6.839E+022  hours   (2.85E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       9.21e-013       4.44         1000       
   Water     29.6            1.44e+003    1000       
   Soil      70.3            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.65e+003 hr

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