ChemSpider 2D Image | 6-Amino-2-{[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl}-4(1H)-pyrimidinone | C12H10FN3O2S

6-Amino-2-{[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl}-4(1H)-pyrimidinone

  • Molecular FormulaC12H10FN3O2S
  • Average mass279.290 Da
  • Monoisotopic mass279.047760 Da
  • ChemSpider ID624247

More details:

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

4(1H)-Pyrimidinone, 6-amino-2-[[2-(4-fluorophenyl)-2-oxoethyl]thio]- [ACD/Index Name]
6-Amino-2-{[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl}-4(1H)-pyrimidinone [ACD/IUPAC Name]
6-Amino-2-{[2-(4-fluorophényl)-2-oxoéthyl]sulfanyl}-4(1H)-pyrimidinone [French] [ACD/IUPAC Name]
6-Amino-2-{[2-(4-fluorphenyl)-2-oxoethyl]sulfanyl}-4(1H)-pyrimidinon [German] [ACD/IUPAC Name]
119730-34-6 [RN]
2-(4-Amino-6-hydroxy-pyrimidin-2-ylsulfanyl)-1-(4-fluoro-phenyl)-ethanone
2-[(4-amino-6-hydroxy-2-pyrimidinyl)thio]-1-(4-fluorophenyl)ethanone
2-[(4-amino-6-hydroxypyrimidin-2-yl)sulfanyl]-1-(4-fluorophenyl)ethan-1-one
2-[(4-amino-6-hydroxypyrimidin-2-yl)sulfanyl]-1-(4-fluorophenyl)ethanone
6-amino-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-4-one

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

BAS 03014673 [DBID]
ZINC00111900 [DBID]
ZINC05042668 [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: 459.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.0±3.0 kJ/mol
    Flash Point: 231.6±31.5 °C
    Index of Refraction: 1.674
    Molar Refractivity: 70.2±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.13
    ACD/LogD (pH 5.5): 0.58
    ACD/BCF (pH 5.5): 1.62
    ACD/KOC (pH 5.5): 49.03
    ACD/LogD (pH 7.4): 0.53
    ACD/BCF (pH 7.4): 1.44
    ACD/KOC (pH 7.4): 43.66
    Polar Surface Area: 110 Å2
    Polarizability: 27.8±0.5 10-24cm3
    Surface Tension: 57.9±7.0 dyne/cm
    Molar Volume: 187.0±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) =  -0.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.71E-011  (Modified Grain method)
    Subcooled liquid VP: 8.57E-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):  2.067e+004
       log Kow used: -0.12 (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:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.68E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.193E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.12  (KowWin est)
  Log Kaw used:  -14.564  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.444
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0347
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1770  (months      )
   Biowin4 (Primary Survey Model) :   3.4793  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1381
   Biowin6 (MITI Non-Linear Model):   0.0003
 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):  1.14E-006 Pa (8.57E-009 mm Hg)
  Log Koa (Koawin est  ): 14.444
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.63 
       Octanol/air (Koa) model:  68.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.3398 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.230 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6468
      Log Koc:  3.811 

 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: -0.12 (estimated)

 Volatilization from Water:
    Henry LC:  6.68E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.465E+013  hours   (6.103E+011 days)
    Half-Life from Model Lake : 1.598E+014  hours   (6.658E+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       1.18e-007       2.42         1000       
   Water     49              1.44e+003    1000       
   Soil      51              2.88e+003    1000       
   Sediment  0.0958          1.3e+004     0          
     Persistence Time: 1.18e+003 hr

    Click to predict properties on the Chemicalize site


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