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Search term: MF = 'C_{15}H_{16}N_{4}O_{5}S'

ChemSpider 2D Image | 2-Oxo-2-(2-pyridinylamino)ethyl {[(6-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)methyl]sulfanyl}acetate | C15H16N4O5S

2-Oxo-2-(2-pyridinylamino)ethyl {[(6-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)methyl]sulfanyl}acetate

  • Molecular FormulaC15H16N4O5S
  • Average mass364.376 Da
  • Monoisotopic mass364.084137 Da
  • ChemSpider ID2396997

More details:






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

{[(6-Méthyl-2,4-dioxo-1,2,3,4-tétrahydro-5-pyrimidinyl)méthyl]sulfanyl}acétate de 2-oxo-2-(2-pyridinylamino)éthyle [French] [ACD/IUPAC Name]
2-Oxo-2-(2-pyridinylamino)ethyl {[(6-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)methyl]sulfanyl}acetate [ACD/IUPAC Name]
2-Oxo-2-(2-pyridinylamino)ethyl-{[(6-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)methyl]sulfanyl}acetat [German] [ACD/IUPAC Name]
Acetic acid, 2-[[(1,2,3,4-tetrahydro-6-methyl-2,4-dioxo-5-pyrimidinyl)methyl]thio]-, 2-oxo-2-(2-pyridinylamino)ethyl ester [ACD/Index Name]
2-[(2,4-diketo-6-methyl-1H-pyrimidin-5-yl)methylthio]acetic acid [2-keto-2-(2-pyridylamino)ethyl] ester

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

BAS 02989196 [DBID]
EU-0009603 [DBID]
ZINC04116901 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.610
Molar Refractivity: 90.0±0.3 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.85
ACD/LogD (pH 5.5): 0.78
ACD/BCF (pH 5.5): 2.32
ACD/KOC (pH 5.5): 63.40
ACD/LogD (pH 7.4): 0.77
ACD/BCF (pH 7.4): 2.24
ACD/KOC (pH 7.4): 61.45
Polar Surface Area: 152 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 62.2±3.0 dyne/cm
Molar Volume: 259.5±3.0 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) =  -0.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  680.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  296.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.33E-016  (Modified Grain method)
    Subcooled liquid VP: 5.69E-013 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):  251.1
       log Kow used: -0.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25049 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.20E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.018E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.01  (KowWin est)
  Log Kaw used:  -21.765  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.755
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8038
   Biowin2 (Non-Linear Model)     :   0.9511
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2658  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7377  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2465
   Biowin6 (MITI Non-Linear Model):   0.0345
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6978
 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):  7.59E-011 Pa (5.69E-013 mm Hg)
  Log Koa (Koawin est  ): 21.755
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.95E+004 
       Octanol/air (Koa) model:  1.4E+009 
   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 =  39.9565 E-12 cm3/molecule-sec
      Half-Life =     0.268 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.212 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 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    :  141.7
      Log Koc:  2.151 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.901E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.056  days   
  Kb Half-Life at pH 7:      20.563  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.01 (estimated)

 Volatilization from Water:
    Henry LC:  4.2E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.661E+020  hours   (1.109E+019 days)
    Half-Life from Model Lake : 2.903E+021  hours   (1.21E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.03e-010       2.36         1000       
   Water     45.8            900          1000       
   Soil      54.1            1.8e+003     1000       
   Sediment  0.0887          8.1e+003     0          
     Persistence Time: 981 hr




                    

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