ChemSpider 2D Image | acetamide, 2-[(5-ethyl-1,4,5,6-tetrahydro-4,6-dioxo-2-pyrimidinyl)thio]-N-(5-methyl-3-isoxazolyl)- | C12H14N4O4S

acetamide, 2-[(5-ethyl-1,4,5,6-tetrahydro-4,6-dioxo-2-pyrimidinyl)thio]-N-(5-methyl-3-isoxazolyl)-

  • Molecular FormulaC12H14N4O4S
  • Average mass310.329 Da
  • Monoisotopic mass310.073578 Da
  • ChemSpider ID660569

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

2-{[(5S)-5-Ethyl-4,6-dioxo-1,4,5,6-tetrahydro-2-pyrimidinyl]sulfanyl}-N-(5-methyl-1,2-oxazol-3-yl)acetamid [German] [ACD/IUPAC Name]
2-{[(5S)-5-Ethyl-4,6-dioxo-1,4,5,6-tetrahydro-2-pyrimidinyl]sulfanyl}-N-(5-methyl-1,2-oxazol-3-yl)acetamide [ACD/IUPAC Name]
2-{[(5S)-5-Éthyl-4,6-dioxo-1,4,5,6-tétrahydro-2-pyrimidinyl]sulfanyl}-N-(5-méthyl-1,2-oxazol-3-yl)acétamide [French] [ACD/IUPAC Name]
acetamide, 2-[(5-ethyl-1,4,5,6-tetrahydro-4,6-dioxo-2-pyrimidinyl)thio]-N-(5-methyl-3-isoxazolyl)-
Acetamide, 2-[[(5S)-5-ethyl-1,4,5,6-tetrahydro-4,6-dioxo-2-pyrimidinyl]thio]-N-(5-methyl-3-isoxazolyl)- [ACD/Index Name]
2-(5-ethyl-4,6-dioxo(3,5-dihydropyrimidin-2-ylthio))-N-(5-methylisoxazol-3-yl)acetamide
2-(5-Ethyl-4,6-dioxo-1,4,5,6-tetrahydro-pyrimidin-2-ylsulfanyl)-N-(5-methyl-isoxazol-3-yl)-acetamide
2-[(5-ethyl-4,6-dioxo-1,4,5,6-tetrahydro-2-pyrimidinyl)thio]-N-(5-methyl-3-isoxazolyl)acetamide
2-[(5-ethyl-4,6-dioxo-1,4,5,6-tetrahydropyrimidin-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
2-[(5-ethyl-4,6-dioxo-1,4,5,6-tetrahydropyrimidin-2-yl)thio]-N-(5-methylisoxazol-3-yl)acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02927486 [DBID]
ChemDiv1_008038 [DBID]
ZINC00209659 [DBID]
ZINC00209660 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.694
Molar Refractivity: 76.4±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -0.22
ACD/LogD (pH 5.5): 0.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 28.42
ACD/LogD (pH 7.4): 0.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 20.90
Polar Surface Area: 139 Å2
Polarizability: 30.3±0.5 10-24cm3
Surface Tension: 62.0±7.0 dyne/cm
Molar Volume: 198.8±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) =  0.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  655.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.35E-015  (Modified Grain method)
    Subcooled liquid VP: 2.56E-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):  289.7
       log Kow used: 0.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.4007e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.30E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.722E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.30  (KowWin est)
  Log Kaw used:  -18.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.327
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0748
   Biowin2 (Non-Linear Model)     :   0.9897
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3301  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7423  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2035
   Biowin6 (MITI Non-Linear Model):   0.0297
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7550
 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):  3.41E-010 Pa (2.56E-012 mm Hg)
  Log Koa (Koawin est  ): 18.327
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.79E+003 
       Octanol/air (Koa) model:  5.21E+005 
   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 = 169.2320 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.758 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    :  2582
      Log Koc:  3.412 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.30 (estimated)

 Volatilization from Water:
    Henry LC:  2.3E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.484E+016  hours   (1.868E+015 days)
    Half-Life from Model Lake : 4.892E+017  hours   (2.038E+016 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       2.27e-007       1.52         1000       
   Water     45.1            900          1000       
   Soil      54.8            1.8e+003     1000       
   Sediment  0.0883          8.1e+003     0          
     Persistence Time: 990 hr




                    

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