ChemSpider 2D Image | MFCD00653059 | C12H14N4O4S

MFCD00653059

  • Molecular FormulaC12H14N4O4S
  • Average mass310.329 Da
  • Monoisotopic mass310.073578 Da
  • ChemSpider ID568682

More details:

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

(1-Méthyl-2,4-dioxo-1,4,6,7-tétrahydro[1,3]thiazolo[2,3-f]purin-3(2H)-yl)acétate d'éthyle [French] [ACD/IUPAC Name]
(1-Methyl-2,4-dioxo-1,4,6,7-tetrahydro-2H-thiazolo[2,3-f]purin-3-yl)-acetic acid ethyl ester
Ethyl (1-methyl-2,4-dioxo-1,4,6,7-tetrahydro[1,3]thiazolo[2,3-f]purin-3(2H)-yl)acetate [ACD/IUPAC Name]
Ethyl-(1-methyl-2,4-dioxo-1,4,6,7-tetrahydro[1,3]thiazolo[2,3-f]purin-3(2H)-yl)acetat [German] [ACD/IUPAC Name]
MFCD00653059
Thiazolo[2,3-f]purine-3(2H)-acetic acid, 1,4,6,7-tetrahydro-1-methyl-2,4-dioxo-, ethyl ester [ACD/Index Name]
313262-58-7 [RN]
ethyl 2-(1-methyl-2,4-dioxo-1,2,6,7-tetrahydrothiazolo[2,3-f]purin-3(4H)-yl)acetate
ethyl 2-(4-methyl-1,3-dioxo-7,8-dihydropurino[8,7-b][1,3]thiazol-2-yl)acetate
ethyl 2-{1-methyl-2,4-dioxo-1H,2H,3H,4H,6H,7H-[1,3]thiazolo[3,2-g]purin-3-yl}acetate

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

MLS000028219 [DBID]
SMR000001338 [DBID]
ZINC00369904 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 542.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.0±3.0 kJ/mol
    Flash Point: 281.7±32.9 °C
    Index of Refraction: 1.746
    Molar Refractivity: 76.5±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.19
    ACD/LogD (pH 5.5): 1.65
    ACD/BCF (pH 5.5): 10.48
    ACD/KOC (pH 5.5): 187.06
    ACD/LogD (pH 7.4): 1.65
    ACD/BCF (pH 7.4): 10.50
    ACD/KOC (pH 7.4): 187.27
    Polar Surface Area: 110 Å2
    Polarizability: 30.3±0.5 10-24cm3
    Surface Tension: 70.4±7.0 dyne/cm
    Molar Volume: 188.5±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) =  1.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-011  (Modified Grain method)
    Subcooled liquid VP: 2.52E-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):  973.8
       log Kow used: 1.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  616.96 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.90E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.290E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.22  (KowWin est)
  Log Kaw used:  -11.926  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.146
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7740
   Biowin2 (Non-Linear Model)     :   0.9359
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6536  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6290  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2718
   Biowin6 (MITI Non-Linear Model):   0.0681
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6607
 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):  3.36E-007 Pa (2.52E-009 mm Hg)
  Log Koa (Koawin est  ): 13.146
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.93 
       Octanol/air (Koa) model:  3.44 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.8765 E-12 cm3/molecule-sec
      Half-Life =     0.228 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.738 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.741E-001  L/mol-sec
  Kb Half-Life at pH 8:      13.973  days   
  Kb Half-Life at pH 7:     139.728  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.238 (BCF = 1.729)
       log Kow used: 1.22 (estimated)

 Volatilization from Water:
    Henry LC:  2.9E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.557E+010  hours   (1.482E+009 days)
    Half-Life from Model Lake :  3.88E+011  hours   (1.617E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.000195        5.48         1000       
   Water     37.8            900          1000       
   Soil      62.2            1.8e+003     1000       
   Sediment  0.0845          8.1e+003     0          
     Persistence Time: 1.1e+003 hr

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