ChemSpider 2D Image | 5-pyrimidinesulfonamide, 2,4-dihydroxy-6-methyl-N-(3-pyridinylmethyl)- | C11H12N4O4S

5-pyrimidinesulfonamide, 2,4-dihydroxy-6-methyl-N-(3-pyridinylmethyl)-

  • Molecular FormulaC11H12N4O4S
  • Average mass296.302 Da
  • Monoisotopic mass296.057922 Da
  • ChemSpider ID602512

More details:

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

5-Pyrimidinesulfonamide, 1,2,3,4-tetrahydro-6-methyl-2,4-dioxo-N-(3-pyridinylmethyl)- [ACD/Index Name]
5-pyrimidinesulfonamide, 2,4-dihydroxy-6-methyl-N-(3-pyridinylmethyl)-
6-Methyl-2,4-dioxo-N-(3-pyridinylmethyl)-1,2,3,4-tetrahydro-5-pyrimidinesulfonamide [ACD/IUPAC Name]
6-Méthyl-2,4-dioxo-N-(3-pyridinylméthyl)-1,2,3,4-tétrahydro-5-pyrimidinesulfonamide [French] [ACD/IUPAC Name]
6-Methyl-2,4-dioxo-N-(3-pyridinylmethyl)-1,2,3,4-tetrahydro-5-pyrimidinsulfonamid [German] [ACD/IUPAC Name]
2,4-dihydroxy-6-methyl-N-(pyridin-3-ylmethyl)pyrimidine-5-sulfonamide
296771-43-2 [RN]
2-hydroxy-4-methyl-6-oxo-N-(pyridin-3-ylmethyl)-1,6-dihydropyrimidine-5-sulfonamide
2-HYDROXY-4-METHYL-6-OXO-N-(PYRIDIN-3-YLMETHYL)-1H-PYRIMIDINE-5-SULFONAMIDE
6-Methyl-2,4-dioxo-1,2,3,4-tetrahydro-pyrimidine-5-sulfonic acid (pyridin-3-ylmethyl)-amide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1194/0055032 [DBID]
ChemDiv2_005233 [DBID]
ZINC00062588 [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: 1.644
    Molar Refractivity: 69.8±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -0.63
    ACD/LogD (pH 5.5): -0.39
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 13.53
    ACD/LogD (pH 7.4): -1.05
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.93
    Polar Surface Area: 126 Å2
    Polarizability: 27.7±0.5 10-24cm3
    Surface Tension: 74.1±5.0 dyne/cm
    Molar Volume: 192.6±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) =  1.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  581.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.63E-013  (Modified Grain method)
    Subcooled liquid VP: 2.18E-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):  2817
       log Kow used: 1.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.03E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.056E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.07  (KowWin est)
  Log Kaw used:  -15.907  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.977
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4519
   Biowin2 (Non-Linear Model)     :   0.0554
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3302  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4015  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2253
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0085
 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):  2.91E-008 Pa (2.18E-010 mm Hg)
  Log Koa (Koawin est  ): 16.977
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  103 
       Octanol/air (Koa) model:  2.33E+004 
   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 =  34.8416 E-12 cm3/molecule-sec
      Half-Life =     0.307 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.684 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  464
      Log Koc:  2.666 

 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 = 0.120 (BCF = 1.32)
       log Kow used: 1.07 (estimated)

 Volatilization from Water:
    Henry LC:  3.03E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.326E+014  hours   (1.386E+013 days)
    Half-Life from Model Lake : 3.628E+015  hours   (1.512E+014 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       2.67e-007       5.65         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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