ChemSpider 2D Image | CHEMBRDG-BB 6606317 | C13H12N2O4S

CHEMBRDG-BB 6606317

  • Molecular FormulaC13H12N2O4S
  • Average mass292.310 Da
  • Monoisotopic mass292.051788 Da
  • ChemSpider ID599434

More details:

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

1-(3,4-dihydroxyphenyl)-2-[(4-hydroxy-6-methylpyrimidin-2-yl)sulfanyl]ethan-1-one
1-(3,4-dihydroxyphenyl)-2-[(4-hydroxy-6-methylpyrimidin-2-yl)sulfanyl]ethanone
2-{[2-(3,4-Dihydroxyphenyl)-2-oxoethyl]sulfanyl}-6-methyl-4(1H)-pyrimidinon [German] [ACD/IUPAC Name]
2-{[2-(3,4-Dihydroxyphenyl)-2-oxoethyl]sulfanyl}-6-methyl-4(1H)-pyrimidinone [ACD/IUPAC Name]
2-{[2-(3,4-Dihydroxyphényl)-2-oxoéthyl]sulfanyl}-6-méthyl-4(1H)-pyrimidinone [French] [ACD/IUPAC Name]
4(1H)-Pyrimidinone, 2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]thio]-6-methyl- [ACD/Index Name]
4(3H)-pyrimidinone, 2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]thio]-6-methyl-
429649-34-3 [RN]
CHEMBRDG-BB 6606317
MFCD02366437 [MDL number]
More...

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

A2977/0125499 [DBID]
AP-048/15613059 [DBID]
BAS 03014731 [DBID]
ZINC00056311 [DBID]
ZINC04576462 [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: 574.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 89.2±3.0 kJ/mol
    Flash Point: 300.9±32.9 °C
    Index of Refraction: 1.680
    Molar Refractivity: 74.5±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.95
    ACD/LogD (pH 5.5): 1.15
    ACD/BCF (pH 5.5): 4.42
    ACD/KOC (pH 5.5): 100.29
    ACD/LogD (pH 7.4): 0.71
    ACD/BCF (pH 7.4): 1.60
    ACD/KOC (pH 7.4): 36.39
    Polar Surface Area: 124 Å2
    Polarizability: 29.5±0.5 10-24cm3
    Surface Tension: 61.0±7.0 dyne/cm
    Molar Volume: 197.1±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) =  0.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-014  (Modified Grain method)
    Subcooled liquid VP: 3.91E-012 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):  4.45e+004
       log Kow used: 0.08 (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:
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.322E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.08  (KowWin est)
  Log Kaw used:  -21.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.313
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8468
   Biowin2 (Non-Linear Model)     :   0.5553
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6435  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4832  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1694
   Biowin6 (MITI Non-Linear Model):   0.0368
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1922
 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):  5.21E-010 Pa (3.91E-012 mm Hg)
  Log Koa (Koawin est  ): 21.313
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.75E+003 
       Octanol/air (Koa) model:  5.05E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.7440 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.170 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
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.423E+004
      Log Koc:  4.153 

 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: 0.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     7E+019  hours   (2.917E+018 days)
    Half-Life from Model Lake : 7.636E+020  hours   (3.182E+019 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       7.48e-011       2.13         1000       
   Water     45.6            900          1000       
   Soil      54.3            1.8e+003     1000       
   Sediment  0.0886          8.1e+003     0          
     Persistence Time: 983 hr

    Click to predict properties on the Chemicalize site


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