ChemSpider 2D Image | 2-[(1,3-Dimethyl-2,6-dioxo-7-pentyl-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]acetamide | C14H21N5O3S

2-[(1,3-Dimethyl-2,6-dioxo-7-pentyl-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]acetamide

  • Molecular FormulaC14H21N5O3S
  • Average mass339.413 Da
  • Monoisotopic mass339.136505 Da
  • ChemSpider ID2692779

More details:

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

2-[(1,3-Dimethyl-2,6-dioxo-7-pentyl-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]acetamid [German] [ACD/IUPAC Name]
2-[(1,3-Dimethyl-2,6-dioxo-7-pentyl-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]acetamide [ACD/IUPAC Name]
2-[(1,3-Diméthyl-2,6-dioxo-7-pentyl-2,3,6,7-tétrahydro-1H-purin-8-yl)sulfanyl]acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[(2,3,6,7-tetrahydro-1,3-dimethyl-2,6-dioxo-7-pentyl-1H-purin-8-yl)thio]- [ACD/Index Name]
2-(1,3-dimethyl-2,6-dioxo-7-pentylpurin-8-yl)sulfanylacetamide
489415-45-4 [RN]

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

ZINC04903184 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 582.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.1±3.0 kJ/mol
    Flash Point: 306.1±32.9 °C
    Index of Refraction: 1.665
    Molar Refractivity: 88.6±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.15
    ACD/LogD (pH 5.5): 1.72
    ACD/BCF (pH 5.5): 11.97
    ACD/KOC (pH 5.5): 205.78
    ACD/LogD (pH 7.4): 1.72
    ACD/BCF (pH 7.4): 11.97
    ACD/KOC (pH 7.4): 205.78
    Polar Surface Area: 127 Å2
    Polarizability: 35.1±0.5 10-24cm3
    Surface Tension: 58.0±7.0 dyne/cm
    Molar Volume: 238.6±7.0 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) =  1.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  633.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-014  (Modified Grain method)
    Subcooled liquid VP: 9.72E-012 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):  592.2
       log Kow used: 1.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  507.86 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.92E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.290E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.27  (KowWin est)
  Log Kaw used:  -16.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.966
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9045
   Biowin2 (Non-Linear Model)     :   0.9384
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6932  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8325  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0773
   Biowin6 (MITI Non-Linear Model):   0.0151
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1583
 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):  1.3E-009 Pa (9.72E-012 mm Hg)
  Log Koa (Koawin est  ): 17.966
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.31E+003 
       Octanol/air (Koa) model:  2.27E+005 
   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 =  50.8701 E-12 cm3/molecule-sec
      Half-Life =     0.210 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.523 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  30.49
      Log Koc:  1.484 

 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 = 0.277 (BCF = 1.891)
       log Kow used: 1.27 (estimated)

 Volatilization from Water:
    Henry LC:  4.92E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.192E+015  hours   (9.135E+013 days)
    Half-Life from Model Lake : 2.392E+016  hours   (9.965E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       1.07e-006       5.05         1000       
   Water     37              900          1000       
   Soil      62.9            1.8e+003     1000       
   Sediment  0.0842          8.1e+003     0          
     Persistence Time: 1.12e+003 hr

    Click to predict properties on the Chemicalize site


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