ChemSpider 2D Image | 2-(3-Ethyl-5-methyl-7-oxo-2-thioxo-3,7-dihydro[1,3]thiazolo[4,5-d]pyrimidin-6(2H)-yl)-N-isopropylacetamide | C13H18N4O2S2

2-(3-Ethyl-5-methyl-7-oxo-2-thioxo-3,7-dihydro[1,3]thiazolo[4,5-d]pyrimidin-6(2H)-yl)-N-isopropylacetamide

  • Molecular FormulaC13H18N4O2S2
  • Average mass326.438 Da
  • Monoisotopic mass326.087128 Da
  • ChemSpider ID6372987

More details:

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

2-(3-Ethyl-5-methyl-7-oxo-2-thioxo-3,7-dihydro[1,3]thiazolo[4,5-d]pyrimidin-6(2H)-yl)-N-isopropylacetamid [German] [ACD/IUPAC Name]
2-(3-Ethyl-5-methyl-7-oxo-2-thioxo-3,7-dihydro[1,3]thiazolo[4,5-d]pyrimidin-6(2H)-yl)-N-isopropylacetamide [ACD/IUPAC Name]
2-(3-Éthyl-5-méthyl-7-oxo-2-thioxo-3,7-dihydro[1,3]thiazolo[4,5-d]pyrimidin-6(2H)-yl)-N-isopropylacétamide [French] [ACD/IUPAC Name]
Thiazolo[4,5-d]pyrimidine-6(2H)-acetamide, 3-ethyl-3,7-dihydro-5-methyl-N-(1-methylethyl)-7-oxo-2-thioxo- [ACD/Index Name]
2-(3-ethyl-5-methyl-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)-N-propan-2-ylacetamide
2-(3-ethyl-5-methyl-7-oxo-2-thioxo-3,7-dihydro[1,3]thiazolo[4,5-d]pyrimidin-6(2H)-yl)-N-(propan-2-yl)acetamide
903196-77-0 [RN]

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

ZINC06755899 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.685
    Molar Refractivity: 87.5±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -0.68
    ACD/LogD (pH 5.5): -0.11
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 20.67
    ACD/LogD (pH 7.4): -0.11
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 20.67
    Polar Surface Area: 122 Å2
    Polarizability: 34.7±0.5 10-24cm3
    Surface Tension: 50.6±7.0 dyne/cm
    Molar Volume: 230.2±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) =  0.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.48E-012  (Modified Grain method)
    Subcooled liquid VP: 5.74E-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):  2676
       log Kow used: 0.59 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.96E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.981E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.59  (KowWin est)
  Log Kaw used:  -8.693  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.283
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0920
   Biowin2 (Non-Linear Model)     :   0.9916
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3227  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9813  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0006
   Biowin6 (MITI Non-Linear Model):   0.0204
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7318
 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):  7.65E-008 Pa (5.74E-010 mm Hg)
  Log Koa (Koawin est  ): 9.283
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  39.2 
       Octanol/air (Koa) model:  0.000471 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.0363 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 122.2414 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.050 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  327.2
      Log Koc:  2.515 

 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: 0.59 (estimated)

 Volatilization from Water:
    Henry LC:  4.96E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.133E+007  hours   (8.886E+005 days)
    Half-Life from Model Lake : 2.327E+008  hours   (9.694E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.128           2.07         1000       
   Water     49.8            900          1000       
   Soil      50              1.8e+003     1000       
   Sediment  0.0992          8.1e+003     0          
     Persistence Time: 660 hr

    Click to predict properties on the Chemicalize site


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