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Search term: MF = 'C_{15}H_{22}N_{4}O_{4}S'
ChemSpider 2D Image | MFCD03417397 | C15H22N4O4S

MFCD03417397

  • Molecular FormulaC15H22N4O4S
  • Average mass354.425 Da
  • Monoisotopic mass354.136169 Da
  • ChemSpider ID575296

More details:

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

{[1,3-Diméthyl-7-(3-méthylbutyl)-2,6-dioxo-2,3,6,7-tétrahydro-1H-purin-8-yl]sulfanyl}acétate de méthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[[2,3,6,7-tetrahydro-1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxo-1H-purin-8-yl]thio]-, methyl ester [ACD/Index Name]
METHYL [(7-ISOPENTYL-1,3-DIMETHYL-2,6-DIOXO-2,3,6,7-TETRAHYDRO-1H-PURIN-8-YL)SULFANYL]ACETATE
Methyl {[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]sulfanyl}acetate [ACD/IUPAC Name]
Methyl-{[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]sulfanyl}acetat [German] [ACD/IUPAC Name]
MFCD03417397
[1,3-Dimethyl-7-(3-methyl-butyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-ylsulfanyl]-acetic acid methyl ester
672888-62-9 [RN]
methyl 2-((7-isopentyl-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)thio)acetate
methyl 2-[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]sulfanylacetate

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

EU-0047439 [DBID]
MLS000077507 [DBID]
MLS000104075 [DBID]
SMR000017240 [DBID]
ZINC00634620 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 513.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.5±3.0 kJ/mol
    Flash Point: 264.4±32.9 °C
    Index of Refraction: 1.621
    Molar Refractivity: 92.3±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.38
    ACD/LogD (pH 5.5): 3.15
    ACD/BCF (pH 5.5): 146.83
    ACD/KOC (pH 5.5): 1237.68
    ACD/LogD (pH 7.4): 3.15
    ACD/BCF (pH 7.4): 146.83
    ACD/KOC (pH 7.4): 1237.68
    Polar Surface Area: 110 Å2
    Polarizability: 36.6±0.5 10-24cm3
    Surface Tension: 48.8±7.0 dyne/cm
    Molar Volume: 262.6±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) =  2.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.7E-012  (Modified Grain method)
    Subcooled liquid VP: 6.16E-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):  27.15
       log Kow used: 2.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.219 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 :   7.71E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.638E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.73  (KowWin est)
  Log Kaw used:  -12.501  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.231
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7530
   Biowin2 (Non-Linear Model)     :   0.8865
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5561  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5653  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1011
   Biowin6 (MITI Non-Linear Model):   0.0184
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5222
 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):  8.21E-008 Pa (6.16E-010 mm Hg)
  Log Koa (Koawin est  ): 15.231
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  36.5 
       Octanol/air (Koa) model:  418 
   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 =  45.8738 E-12 cm3/molecule-sec
      Half-Life =     0.233 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.798 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  15.7
      Log Koc:  1.196 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.680E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.774  days   
  Kb Half-Life at pH 7:      47.740  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.402 (BCF = 25.25)
       log Kow used: 2.73 (estimated)

 Volatilization from Water:
    Henry LC:  7.71E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.43E+011  hours   (5.957E+009 days)
    Half-Life from Model Lake :  1.56E+012  hours   (6.498E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.95  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.84  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       0.000143        5.6          1000       
   Water     14.2            900          1000       
   Soil      85.6            1.8e+003     1000       
   Sediment  0.182           8.1e+003     0          
     Persistence Time: 1.72e+003 hr

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