ChemSpider 2D Image | 2-[(1,3,9-Trimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-8-yl)sulfanyl]propanoic acid | C11H14N4O4S

2-[(1,3,9-Trimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-8-yl)sulfanyl]propanoic acid

  • Molecular FormulaC11H14N4O4S
  • Average mass298.318 Da
  • Monoisotopic mass298.073578 Da
  • ChemSpider ID10011747

More details:

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

2-[(1,3,9-Trimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-8-yl)sulfanyl]propanoic acid [ACD/IUPAC Name]
2-[(1,3,9-Trimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-8-yl)sulfanyl]propansäure [German] [ACD/IUPAC Name]
Acide 2-[(1,3,9-triméthyl-2,6-dioxo-2,3,6,9-tétrahydro-1H-purin-8-yl)sulfanyl]propanoïque [French] [ACD/IUPAC Name]
Propanoic acid, 2-[(2,3,6,9-tetrahydro-1,3,9-trimethyl-2,6-dioxo-1H-purin-8-yl)thio]- [ACD/Index Name]
2-((1,3,9-trimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-8-yl)thio)propanoic acid
2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanoic acid
444791-87-1 [RN]
MCULE-1774850170
MolPort-002-815-580
VSIDCPHTQCMSRV-UHFFFAOYSA-N

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

AI-204/31716009 [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: 537.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 85.8±3.0 kJ/mol
    Flash Point: 279.0±32.9 °C
    Index of Refraction: 1.701
    Molar Refractivity: 73.5±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.33
    ACD/LogD (pH 5.5): -1.35
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.76
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 121 Å2
    Polarizability: 29.2±0.5 10-24cm3
    Surface Tension: 62.3±7.0 dyne/cm
    Molar Volume: 190.0±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) =  0.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-010  (Modified Grain method)
    Subcooled liquid VP: 1.79E-008 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):  537.6
       log Kow used: 0.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46846 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.209E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.06  (KowWin est)
  Log Kaw used:  -16.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.267
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6777
   Biowin2 (Non-Linear Model)     :   0.3547
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9023  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8015  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0462
   Biowin6 (MITI Non-Linear Model):   0.0067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5387
 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):  2.39E-006 Pa (1.79E-008 mm Hg)
  Log Koa (Koawin est  ): 16.267
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26 
       Octanol/air (Koa) model:  4.54E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.2875 E-12 cm3/molecule-sec
      Half-Life =     0.749 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.984 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.984 (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]:
    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: 0.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.664E+014  hours   (2.777E+013 days)
    Half-Life from Model Lake :  7.27E+015  hours   (3.029E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.54e-009       18           1000       
   Water     38.4            360          1000       
   Soil      61.5            720          1000       
   Sediment  0.071           3.24e+003    0          
     Persistence Time: 583 hr

    Click to predict properties on the Chemicalize site


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