ChemSpider 2D Image | 6-Amino-2-[(2-fluorobenzyl)sulfanyl]-4(1H)-pyrimidinone | C11H10FN3OS

6-Amino-2-[(2-fluorobenzyl)sulfanyl]-4(1H)-pyrimidinone

  • Molecular FormulaC11H10FN3OS
  • Average mass251.280 Da
  • Monoisotopic mass251.052856 Da
  • ChemSpider ID816289

More details:

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

4(1H)-Pyrimidinone, 6-amino-2-[[(2-fluorophenyl)methyl]thio]- [ACD/Index Name]
4(3H)-pyrimidinone, 6-amino-2-[[(2-fluorophenyl)methyl]thio]-
6-Amino-2-[(2-fluorbenzyl)sulfanyl]-4(1H)-pyrimidinon [German] [ACD/IUPAC Name]
6-Amino-2-[(2-fluorobenzyl)sulfanyl]-4(1H)-pyrimidinone [ACD/IUPAC Name]
6-Amino-2-[(2-fluorobenzyl)sulfanyl]-4(1H)-pyrimidinone [French] [ACD/IUPAC Name]
6-Amino-2-[(2-fluorobenzyl)sulfanyl]pyrimidin-4(3H)-one
354582-82-4 [RN]
6-Amino-2-(2-fluoro-benzylsulfanyl)-3H-pyrimidin-4-one
6-Amino-2-(2-fluoro-benzylsulfanyl)-pyrimidin-4-ol
6-amino-2-[(2-fluorobenzyl)sulfanyl]pyrimidin-4-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00532014 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 394.6±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.5±3.0 kJ/mol
    Flash Point: 192.5±30.7 °C
    Index of Refraction: 1.668
    Molar Refractivity: 64.7±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.42
    ACD/LogD (pH 5.5): 0.89
    ACD/BCF (pH 5.5): 2.81
    ACD/KOC (pH 5.5): 72.87
    ACD/LogD (pH 7.4): 0.86
    ACD/BCF (pH 7.4): 2.63
    ACD/KOC (pH 7.4): 68.06
    Polar Surface Area: 93 Å2
    Polarizability: 25.6±0.5 10-24cm3
    Surface Tension: 54.4±7.0 dyne/cm
    Molar Volume: 173.6±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) =  0.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.67E-010  (Modified Grain method)
    Subcooled liquid VP: 6.32E-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):  5410
       log Kow used: 0.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9194e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.05E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.688E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.74  (KowWin est)
  Log Kaw used:  -11.781  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.521
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0282
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2614  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5419  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0014
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5508
 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):  8.43E-006 Pa (6.32E-008 mm Hg)
  Log Koa (Koawin est  ): 12.521
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.356 
       Octanol/air (Koa) model:  0.815 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.928 
       Mackay model           :  0.966 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.9102 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.201 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): 0.947 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.83E+004
      Log Koc:  4.583 

 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: 0.74 (estimated)

 Volatilization from Water:
    Henry LC:  4.05E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.292E+010  hours   (9.548E+008 days)
    Half-Life from Model Lake :   2.5E+011  hours   (1.042E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       1.09e-005       2.36         1000       
   Water     43              900          1000       
   Soil      56.9            1.8e+003     1000       
   Sediment  0.0871          8.1e+003     0          
     Persistence Time: 1.02e+003 hr

    Click to predict properties on the Chemicalize site


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