ChemSpider 2D Image | Flutemetamol | C14H11FN2OS

Flutemetamol

  • Molecular FormulaC14H11FN2OS
  • Average mass274.313 Da
  • Monoisotopic mass274.057617 Da
  • ChemSpider ID8282919

More details:






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

2-[3-Fluor-4-(methylamino)phenyl]-1,3-benzothiazol-6-ol [German] [ACD/IUPAC Name]
2-[3-Fluoro-4-(methylamino)phenyl]-1,3-benzothiazol-6-ol [ACD/IUPAC Name]
2-[3-Fluoro-4-(méthylamino)phényl]-1,3-benzothiazol-6-ol [French] [ACD/IUPAC Name]
637003-10-2 [RN]
6-Benzothiazolol, 2-[3-fluoro-4-(methylamino)phenyl]- [ACD/Index Name]
Flutemetamol
2-(3-fluoro-4-methylaminophenyl)-1,3-benzothiazol-6-ol
2-(3-fluoro-4-methylamino-phenyl)-1,3-benzothiazol-6-ol

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

0F3M7032P5 [DBID]
UNII:0F3M7032P5 [DBID]
UNII-0F3M7032P5 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 469.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.0±3.0 kJ/mol
Flash Point: 237.7±31.5 °C
Index of Refraction: 1.722
Molar Refractivity: 76.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.50
ACD/LogD (pH 5.5): 3.31
ACD/BCF (pH 5.5): 193.13
ACD/KOC (pH 5.5): 1505.31
ACD/LogD (pH 7.4): 3.27
ACD/BCF (pH 7.4): 173.90
ACD/KOC (pH 7.4): 1355.43
Polar Surface Area: 73 Å2
Polarizability: 30.4±0.5 10-24cm3
Surface Tension: 61.8±3.0 dyne/cm
Molar Volume: 193.6±3.0 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) =  3.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.8E-009  (Modified Grain method)
    Subcooled liquid VP: 2.44E-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):  103.1
       log Kow used: 3.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  792.65 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.71E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.030E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.28  (KowWin est)
  Log Kaw used:  -12.955  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.235
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3110
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1075  (months      )
   Biowin4 (Primary Survey Model) :   3.3967  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1303
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0132
 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):  3.25E-005 Pa (2.44E-007 mm Hg)
  Log Koa (Koawin est  ): 16.235
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0922 
       Octanol/air (Koa) model:  4.22E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.769 
       Mackay model           :  0.881 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.2451 E-12 cm3/molecule-sec
      Half-Life =     0.322 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.861 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.825 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.959E+004
      Log Koc:  4.598 

 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 = 1.828 (BCF = 67.34)
       log Kow used: 3.28 (estimated)

 Volatilization from Water:
    Henry LC:  2.71E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.578E+011  hours   (1.491E+010 days)
    Half-Life from Model Lake : 3.903E+012  hours   (1.626E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               8.91  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.76  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       7.26e-008       7.72         1000       
   Water     9.69            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.48            1.3e+004     0          
     Persistence Time: 2.78e+003 hr




                    

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