ChemSpider 2D Image | 5-pyrimidinesulfonamide, 2,4-dihydroxy-N-(4-methoxyphenyl)-6-methyl- | C12H13N3O5S

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

  • Molecular FormulaC12H13N3O5S
  • Average mass311.314 Da
  • Monoisotopic mass311.057587 Da
  • ChemSpider ID3290514

More details:

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

5-Pyrimidinesulfonamide, 1,2,3,4-tetrahydro-N-(4-methoxyphenyl)-6-methyl-2,4-dioxo- [ACD/Index Name]
5-pyrimidinesulfonamide, 2,4-dihydroxy-N-(4-methoxyphenyl)-6-methyl-
N-(4-Methoxyphenyl)-6-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinesulfonamide [ACD/IUPAC Name]
N-(4-Méthoxyphényl)-6-méthyl-2,4-dioxo-1,2,3,4-tétrahydro-5-pyrimidinesulfonamide [French] [ACD/IUPAC Name]
N-(4-Methoxyphenyl)-6-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinsulfonamid [German] [ACD/IUPAC Name]
2,4-Dihydroxy-6-methyl-pyrimidine-5-sulfonic acid (4-methoxy-phenyl)-amide
2,4-dihydroxy-N-(4-methoxyphenyl)-6-methylpyrimidine-5-sulfonamide
2-hydroxy-N-(4-methoxyphenyl)-4-methyl-6-oxo-1,6-dihydropyrimidine-5-sulfonamide
2-HYDROXY-N-(4-METHOXYPHENYL)-4-METHYL-6-OXO-1H-PYRIMIDINE-5-SULFONAMIDE
309287-87-4 [RN]
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    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: 1.637
    Molar Refractivity: 73.7±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.73
    ACD/LogD (pH 5.5): 0.58
    ACD/BCF (pH 5.5): 1.49
    ACD/KOC (pH 5.5): 41.84
    ACD/LogD (pH 7.4): -0.79
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.80
    Polar Surface Area: 122 Å2
    Polarizability: 29.2±0.5 10-24cm3
    Surface Tension: 67.2±5.0 dyne/cm
    Molar Volume: 205.3±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) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  588.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.7E-013  (Modified Grain method)
    Subcooled liquid VP: 1.47E-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):  7.991
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1438.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.26E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.409E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  -13.759  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.179
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7312
   Biowin2 (Non-Linear Model)     :   0.6977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4531  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4757  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0149
   Biowin6 (MITI Non-Linear Model):   0.0098
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4732
 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):  1.96E-008 Pa (1.47E-010 mm Hg)
  Log Koa (Koawin est  ): 16.179
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  153 
       Octanol/air (Koa) model:  3.71E+003 
   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 =  62.9651 E-12 cm3/molecule-sec
      Half-Life =     0.170 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.038 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    :  39.83
      Log Koc:  1.600 

 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 = 1.166 (BCF = 14.65)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  4.26E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.425E+012  hours   (1.01E+011 days)
    Half-Life from Model Lake : 2.645E+013  hours   (1.102E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.89  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.79  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       3.74e-005       3.49         1000       
   Water     16.9            900          1000       
   Soil      83              1.8e+003     1000       
   Sediment  0.12            8.1e+003     0          
     Persistence Time: 1.62e+003 hr

    Click to predict properties on the Chemicalize site


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