ChemSpider 2D Image | 4-methyl-2,6-dioxo-N-(oxolan-2-ylmethyl)-1,3-dihydropyrimidine-5-sulfonamide | C10H15N3O5S

4-methyl-2,6-dioxo-N-(oxolan-2-ylmethyl)-1,3-dihydropyrimidine-5-sulfonamide

  • Molecular FormulaC10H15N3O5S
  • Average mass289.308 Da
  • Monoisotopic mass289.073242 Da
  • ChemSpider ID3224373

More details:

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

4-methyl-2,6-dioxo-N-(oxolan-2-ylmethyl)-1,3-dihydropyrimidine-5-sulfonamide
5-Pyrimidinesulfonamide, 1,2,3,4-tetrahydro-6-methyl-2,4-dioxo-N-[(tetrahydro-2-furanyl)methyl]- [ACD/Index Name]
5-pyrimidinesulfonamide, 2,4-dihydroxy-6-methyl-N-[(tetrahydro-2-furanyl)methyl]-
6-Methyl-2,4-dioxo-N-(tetrahydro-2-furanylmethyl)-1,2,3,4-tetrahydro-5-pyrimidinesulfonamide [ACD/IUPAC Name]
6-Méthyl-2,4-dioxo-N-(tétrahydro-2-furanylméthyl)-1,2,3,4-tétrahydro-5-pyrimidinesulfonamide [French] [ACD/IUPAC Name]
6-Methyl-2,4-dioxo-N-(tetrahydro-2-furanylmethyl)-1,2,3,4-tetrahydro-5-pyrimidinsulfonamid [German] [ACD/IUPAC Name]
6-methyl-2,4-dioxo-N-[(oxolan-2-yl)methyl]-1,2,3,4-tetrahydropyrimidine-5-sulfonamide
2,4-dihydroxy-6-methyl-N-(tetrahydrofuran-2-ylmethyl)pyrimidine-5-sulfonamide
2,4-Dihydroxy-6-methyl-pyrimidine-5-sulfonic acid (tetrahydro-furan-2-ylmethyl)-amide
2-hydroxy-4-methyl-6-oxo-N-(tetrahydrofuran-2-ylmethyl)-1,6-dihydropyrimidine-5-sulfonamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1199/0055220 [DBID]
ChemDiv2_005277 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.592
    Molar Refractivity: 65.4±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -0.96
    ACD/LogD (pH 5.5): -0.68
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 10.02
    ACD/LogD (pH 7.4): -1.22
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.88
    Polar Surface Area: 122 Å2
    Polarizability: 25.9±0.5 10-24cm3
    Surface Tension: 63.1±5.0 dyne/cm
    Molar Volume: 193.3±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) =  1.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.47E-012  (Modified Grain method)
    Subcooled liquid VP: 9.31E-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):  154.2
       log Kow used: 1.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.6249e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.36E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.104E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.07  (KowWin est)
  Log Kaw used:  -14.749  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.819
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2625
   Biowin2 (Non-Linear Model)     :   0.0107
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5512  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4206  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0256
   Biowin6 (MITI Non-Linear Model):   0.0074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2047
 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):  1.24E-007 Pa (9.31E-010 mm Hg)
  Log Koa (Koawin est  ): 15.819
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  24.2 
       Octanol/air (Koa) model:  1.62E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.3411 E-12 cm3/molecule-sec
      Half-Life =     0.193 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.319 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.69
      Log Koc:  1.136 

 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 = 0.122 (BCF = 1.326)
       log Kow used: 1.07 (estimated)

 Volatilization from Water:
    Henry LC:  4.36E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.284E+013  hours   (9.517E+011 days)
    Half-Life from Model Lake : 2.492E+014  hours   (1.038E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       8.49e-007       3.89         1000       
   Water     39.8            900          1000       
   Soil      60.1            1.8e+003     1000       
   Sediment  0.0854          8.1e+003     0          
     Persistence Time: 1.07e+003 hr

    Click to predict properties on the Chemicalize site


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