ChemSpider 2D Image | CHEMBRDG-BB 4009838 | C7H8N2O3S

CHEMBRDG-BB 4009838

  • Molecular FormulaC7H8N2O3S
  • Average mass200.215 Da
  • Monoisotopic mass200.025558 Da
  • ChemSpider ID643221

More details:

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

[(4-hydroxy-6-methyl-2-pyrimidinyl)sulfanyl]acetic acid
[(4-Hydroxy-6-methylpyrimidin-2-yl)sulfanyl]acetic acid
[(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)sulfanyl]acetic acid
[(4-METHYL-6-OXO-3H-PYRIMIDIN-2-YL)SULFANYL]ACETIC ACID
[(6-Methyl-4-oxo-1,4-dihydro-2-pyrimidinyl)sulfanyl]acetic acid [ACD/IUPAC Name]
[(6-Methyl-4-oxo-1,4-dihydro-2-pyrimidinyl)sulfanyl]essigsäure [German] [ACD/IUPAC Name]
[(6-methyl-4-oxo-1,4-dihydropyrimidin-2-yl)thio]acetic acid
2-((4-Methyl-6-oxo-1,6-dihydropyrimidin-2-yl)thio)acetic acid
2-[(6-methyl-4-oxo-1,4-dihydropyrimidin-2-yl)sulfanyl]acetic acid
2-Carboxymethylthio-4-hydroxy-6-methylpyrimidine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00725639 [DBID]
BAS 02165950 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 389.2±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 70.1±6.0 kJ/mol
    Flash Point: 189.2±28.4 °C
    Index of Refraction: 1.659
    Molar Refractivity: 48.5±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.49
    ACD/LogD (pH 5.5): -2.39
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.54
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 104 Å2
    Polarizability: 19.2±0.5 10-24cm3
    Surface Tension: 61.3±7.0 dyne/cm
    Molar Volume: 131.6±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) =  -0.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.76E-009  (Modified Grain method)
    Subcooled liquid VP: 1.81E-007 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):  3.195e+005
       log Kow used: -0.55 (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-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.36E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.276E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.55  (KowWin est)
  Log Kaw used:  -14.522  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.972
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7249
   Biowin2 (Non-Linear Model)     :   0.6918
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1213  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9444  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3537
   Biowin6 (MITI Non-Linear Model):   0.1622
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8958
 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):  2.41E-005 Pa (1.81E-007 mm Hg)
  Log Koa (Koawin est  ): 13.972
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.124 
       Octanol/air (Koa) model:  23 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.818 
       Mackay model           :  0.909 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.0689 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.441 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.863 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  71.5
      Log Koc:  1.854 

 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: -0.55 (estimated)

 Volatilization from Water:
    Henry LC:  7.36E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.126E+013  hours   (4.69E+011 days)
    Half-Life from Model Lake : 1.228E+014  hours   (5.116E+012 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       1.29e-008       2.58         1000       
   Water     38.9            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 580 hr

    Click to predict properties on the Chemicalize site


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