ChemSpider 2D Image | 6-Methyl-5-(1-pyrrolidinylsulfonyl)-2,4(1H,3H)-pyrimidinedione | C9H13N3O4S

6-Methyl-5-(1-pyrrolidinylsulfonyl)-2,4(1H,3H)-pyrimidinedione

  • Molecular FormulaC9H13N3O4S
  • Average mass259.282 Da
  • Monoisotopic mass259.062683 Da
  • ChemSpider ID572033

More details:

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

2,4(1H,3H)-Pyrimidinedione, 6-methyl-5-(1-pyrrolidinylsulfonyl)- [ACD/Index Name]
6-Methyl-5-(1-pyrrolidinylsulfonyl)-2,4(1H,3H)-pyrimidindion [German] [ACD/IUPAC Name]
6-Methyl-5-(1-pyrrolidinylsulfonyl)-2,4(1H,3H)-pyrimidinedione [ACD/IUPAC Name]
6-Méthyl-5-(1-pyrrolidinylsulfonyl)-2,4(1H,3H)-pyrimidinedione [French] [ACD/IUPAC Name]
2-hydroxy-6-methyl-5-(pyrrolidin-1-ylsulfonyl)pyrimidin-4(3H)-one
6-methyl-5-(pyrrolidin-1-ylsulfonyl)pyrimidine-2,4-diol
6-methyl-5-pyrrolidin-1-ylsulfonyl-1H-pyrimidine-2,4-dione
90648-86-5 [RN]

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

MLS000079464 [DBID]
SMR000038950 [DBID]
ZINC00496037 [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: 1.619
    Molar Refractivity: 59.3±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.80
    ACD/LogD (pH 5.5): -0.58
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 11.33
    ACD/LogD (pH 7.4): -1.03
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.02
    Polar Surface Area: 104 Å2
    Polarizability: 23.5±0.5 10-24cm3
    Surface Tension: 67.5±5.0 dyne/cm
    Molar Volume: 169.0±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) =  1.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.21E-011  (Modified Grain method)
    Subcooled liquid VP: 5.84E-009 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):  76.13
       log Kow used: 1.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  98006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.89E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.887E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.63  (KowWin est)
  Log Kaw used:  -11.699  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.329
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6241
   Biowin2 (Non-Linear Model)     :   0.3378
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6262  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4737  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0201
   Biowin6 (MITI Non-Linear Model):   0.0181
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2765
 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):  7.79E-007 Pa (5.84E-009 mm Hg)
  Log Koa (Koawin est  ): 13.329
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.85 
       Octanol/air (Koa) model:  5.24 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.7203 E-12 cm3/molecule-sec
      Half-Life =     0.263 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.152 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): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  57.41
      Log Koc:  1.759 

 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 = 0.553 (BCF = 3.572)
       log Kow used: 1.63 (estimated)

 Volatilization from Water:
    Henry LC:  4.89E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.928E+010  hours   (8.033E+008 days)
    Half-Life from Model Lake : 2.103E+011  hours   (8.763E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       0.000121        5            1000       
   Water     30.3            900          1000       
   Soil      69.6            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.24e+003 hr

    Click to predict properties on the Chemicalize site


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