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Search term: CGDCHWZCEONCMK (Found by InChIKey (skeleton match))

ChemSpider 2D Image | MFCD05259069 | C16H12FN3OS

MFCD05259069

  • Molecular FormulaC16H12FN3OS
  • Average mass313.349 Da
  • Monoisotopic mass313.068512 Da
  • ChemSpider ID1238584

More details:






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

(4-Amino-2-(3-fluorophenylamino)thiazol-5-yl)(phenyl)methanone
{4-Amino-2-[(3-fluorophenyl)amino]-1,3-thiazol-5-yl}(phenyl)methanone [ACD/IUPAC Name]
{4-Amino-2-[(3-fluorophényl)amino]-1,3-thiazol-5-yl}(phényl)méthanone [French] [ACD/IUPAC Name]
{4-Amino-2-[(3-fluorphenyl)amino]-1,3-thiazol-5-yl}(phenyl)methanon [German] [ACD/IUPAC Name]
Methanone, [4-amino-2-[(3-fluorophenyl)amino]-5-thiazolyl]phenyl- [ACD/Index Name]
MFCD05259069
[4-amino-2-(3-fluoroanilino)-1,3-thiazol-5-yl]-phenylmethanone
[4-Amino-2-(3-fluoro-phenylamino)-thiazol-5-yl]-phenyl-methanone
06Z
4-amino-2-[(3-fluorophenyl)amino](1,3-thiazol-5-yl) phenyl ketone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3520/0149039 [DBID]
ZINC01423554 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 526.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.1±3.0 kJ/mol
Flash Point: 272.1±32.9 °C
Index of Refraction: 1.700
Molar Refractivity: 86.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.09
ACD/LogD (pH 5.5): 3.59
ACD/BCF (pH 5.5): 316.78
ACD/KOC (pH 5.5): 2145.58
ACD/LogD (pH 7.4): 3.59
ACD/BCF (pH 7.4): 317.05
ACD/KOC (pH 7.4): 2147.39
Polar Surface Area: 96 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 64.2±3.0 dyne/cm
Molar Volume: 222.8±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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.1E-009  (Modified Grain method)
    Subcooled liquid VP: 2.5E-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):  10.96
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  825.99 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.542E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -14.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.823
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5442
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8294  (months      )
   Biowin4 (Primary Survey Model) :   3.1750  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3264
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7521
 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):  3.33E-005 Pa (2.5E-007 mm Hg)
  Log Koa (Koawin est  ): 17.823
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.09 
       Octanol/air (Koa) model:  1.63E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.765 
       Mackay model           :  0.878 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 186.7552 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.687 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.821 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.784E+004
      Log Koc:  4.251 

 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 = 1.139 (BCF = 13.76)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.337E+012  hours   (3.89E+011 days)
    Half-Life from Model Lake : 1.019E+014  hours   (4.244E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              12.58  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.40  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       3e-009          1.37         1000       
   Water     9.24            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.756           1.3e+004     0          
     Persistence Time: 2.83e+003 hr




                    

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