ChemSpider 2D Image | 2-[difluoro-[(4-Methyl-Pyrimidinyl)-Thio]methyl]-Benzoxazole | C13H9F2N3OS

2-[difluoro-[(4-Methyl-Pyrimidinyl)-Thio]methyl]-Benzoxazole

  • Molecular FormulaC13H9F2N3OS
  • Average mass293.292 Da
  • Monoisotopic mass293.043427 Da
  • ChemSpider ID350832

More details:






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

2-[difluoro-[(4-Methyl-Pyrimidinyl)-Thio]methyl]-Benzoxazole
2-{Difluor[(4-methyl-2-pyrimidinyl)sulfanyl]methyl}-1,3-benzoxazol [German] [ACD/IUPAC Name]
2-{Difluoro[(4-methyl-2-pyrimidinyl)sulfanyl]methyl}-1,3-benzoxazole [ACD/IUPAC Name]
2-{Difluoro[(4-méthyl-2-pyrimidinyl)sulfanyl]méthyl}-1,3-benzoxazole [French] [ACD/IUPAC Name]
Benzoxazole, 2-[difluoro[(4-methyl-2-pyrimidinyl)thio]methyl]- [ACD/Index Name]
2-[1,1-Difluoro-1-(4-methyl-pyrimidin-2-ylsulfanyl)-methyl]-benzoxazole
YKN

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

AIDS093788 [DBID]
AIDS-093788 [DBID]
NSC700591 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 353.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 57.4±3.0 kJ/mol
Flash Point: 167.3±27.9 °C
Index of Refraction: 1.636
Molar Refractivity: 72.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.21
ACD/LogD (pH 5.5): 3.67
ACD/BCF (pH 5.5): 361.30
ACD/KOC (pH 5.5): 2357.91
ACD/LogD (pH 7.4): 3.67
ACD/BCF (pH 7.4): 361.30
ACD/KOC (pH 7.4): 2357.92
Polar Surface Area: 77 Å2
Polarizability: 28.7±0.5 10-24cm3
Surface Tension: 63.2±5.0 dyne/cm
Molar Volume: 202.0±5.0 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) =  4.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.24E-007  (Modified Grain method)
    Subcooled liquid VP: 1.94E-005 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):  4.334
       log Kow used: 4.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  50.995 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.337E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.09  (KowWin est)
  Log Kaw used:  -8.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.305
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4787
   Biowin2 (Non-Linear Model)     :   0.0909
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2641  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2026  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0327
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4425
 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):  0.00259 Pa (1.94E-005 mm Hg)
  Log Koa (Koawin est  ): 12.305
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00116 
       Octanol/air (Koa) model:  0.495 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0402 
       Mackay model           :  0.0849 
       Octanol/air (Koa) model:  0.975 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.8352 E-12 cm3/molecule-sec
      Half-Life =     0.449 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.385 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0626 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.407E+004
      Log Koc:  4.733 

 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 = 2.448 (BCF = 280.4)
       log Kow used: 4.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.729E+006  hours   (2.804E+005 days)
    Half-Life from Model Lake : 7.341E+007  hours   (3.059E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              34.34  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.98  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       0.00112         10.8         1000       
   Water     10.8            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  3.15            8.1e+003     0          
     Persistence Time: 1.9e+003 hr




                    

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