ChemSpider 2D Image | 5-({[5-(1-Aminoethyl)-1,3,4-oxadiazol-2-yl]sulfanyl}methyl)-6-methyl-2,4(1H,3H)-pyrimidinedione | C10H13N5O3S

5-({[5-(1-Aminoethyl)-1,3,4-oxadiazol-2-yl]sulfanyl}methyl)-6-methyl-2,4(1H,3H)-pyrimidinedione

  • Molecular FormulaC10H13N5O3S
  • Average mass283.307 Da
  • Monoisotopic mass283.073914 Da
  • ChemSpider ID2525325

More details:

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

2,4(1H,3H)-Pyrimidinedione, 5-[[[5-(1-aminoethyl)-1,3,4-oxadiazol-2-yl]thio]methyl]-6-methyl- [ACD/Index Name]
5-({[5-(1-Aminoethyl)-1,3,4-oxadiazol-2-yl]sulfanyl}methyl)-6-methyl-2,4(1H,3H)-pyrimidindion [German] [ACD/IUPAC Name]
5-({[5-(1-Aminoethyl)-1,3,4-oxadiazol-2-yl]sulfanyl}methyl)-6-methyl-2,4(1H,3H)-pyrimidinedione [ACD/IUPAC Name]
5-({[5-(1-Aminoéthyl)-1,3,4-oxadiazol-2-yl]sulfanyl}méthyl)-6-méthyl-2,4(1H,3H)-pyrimidinedione [French] [ACD/IUPAC Name]
1009057-06-0 [RN]
5-({[5-(1-aminoethyl)-1,3,4-oxadiazol-2-yl]sulfanyl}methyl)-6-methylpyrimidine-2,4(1H,3H)-dione
5-[[5-(1-aminoethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-6-methyl-1H-pyrimidine-2,4-dione
5-[5-(1-Amino-ethyl)-[1,3,4]oxadiazol-2-ylsulfanylmethyl]-6-methyl-1H-pyrimidine-2,4-dione

    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: 1.635
    Molar Refractivity: 68.4±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 4
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -0.19
    ACD/LogD (pH 5.5): -1.63
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.16
    ACD/LogD (pH 7.4): -0.77
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 8.43
    Polar Surface Area: 148 Å2
    Polarizability: 27.1±0.5 10-24cm3
    Surface Tension: 77.2±5.0 dyne/cm
    Molar Volume: 191.0±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) =  -1.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  569.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.83E-012  (Modified Grain method)
    Subcooled liquid VP: 4.48E-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):  1.375e+004
       log Kow used: -1.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  69888 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.64E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.961E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.48  (KowWin est)
  Log Kaw used:  -17.827  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.347
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7665
   Biowin2 (Non-Linear Model)     :   0.5239
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5975  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4823  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0569
   Biowin6 (MITI Non-Linear Model):   0.0054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9133
 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):  5.97E-008 Pa (4.48E-010 mm Hg)
  Log Koa (Koawin est  ): 16.347
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  50.2 
       Octanol/air (Koa) model:  5.46E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.7305 E-12 cm3/molecule-sec
      Half-Life =     0.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.695 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 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    :  236.1
      Log Koc:  2.373 

 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: -1.48 (estimated)

 Volatilization from Water:
    Henry LC:  3.64E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.707E+016  hours   (1.128E+015 days)
    Half-Life from Model Lake : 2.953E+017  hours   (1.231E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.67e-009       1.77         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

    Click to predict properties on the Chemicalize site


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