ChemSpider 2D Image | 4-[1-(2-Fluoro-4-biphenylyl)ethyl]-N-methyl-1,3-thiazol-2-amine | C18H17FN2S

4-[1-(2-Fluoro-4-biphenylyl)ethyl]-N-methyl-1,3-thiazol-2-amine

  • Molecular FormulaC18H17FN2S
  • Average mass312.404 Da
  • Monoisotopic mass312.109650 Da
  • ChemSpider ID110688

More details:






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

2-Thiazolamine, 4-[1-(2-fluoro[1,1'-biphenyl]-4-yl)ethyl]-N-methyl- [ACD/Index Name]
4-[1-(2-Fluor-4-biphenylyl)ethyl]-N-methyl-1,3-thiazol-2-amin [German] [ACD/IUPAC Name]
4-[1-(2-Fluoro-4-biphenylyl)ethyl]-N-methyl-1,3-thiazol-2-amine [ACD/IUPAC Name]
4-[1-(2-Fluoro-4-biphénylyl)éthyl]-N-méthyl-1,3-thiazol-2-amine [French] [ACD/IUPAC Name]
113759-19-6 [RN]
2-Thiazolamine, 4-(1-(2-fluoro(1,1'-biphenyl)-4-yl)ethyl)-N-methyl-
2-Thiazolamine,4-[1-(2-fluoro[1,1'-biphenyl]-4-yl)ethyl]-N-methyl-
4-(1-(2-Fluoro-4-biphenyl)ethyl)-2-methylaminothiazole
4-[1-(2-FLUORO[1,1'-BIPHENYL]-4-YL)ETHYL]-N-METHYL-2-THIAZOLAMINE

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

SM 8849 [DBID]
SM-8849 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 433.3±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.9±3.0 kJ/mol
Flash Point: 215.9±29.3 °C
Index of Refraction: 1.623
Molar Refractivity: 90.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.18
ACD/LogD (pH 5.5): 5.16
ACD/BCF (pH 5.5): 4700.99
ACD/KOC (pH 5.5): 14004.74
ACD/LogD (pH 7.4): 5.24
ACD/BCF (pH 7.4): 5688.74
ACD/KOC (pH 7.4): 16947.33
Polar Surface Area: 53 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 46.6±3.0 dyne/cm
Molar Volume: 257.7±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) =  6.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.27E-008  (Modified Grain method)
    Subcooled liquid VP: 1.83E-006 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):  0.07647
       log Kow used: 6.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.95572 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.15E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.833E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.01  (KowWin est)
  Log Kaw used:  -8.890  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.900
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2622
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9141  (months      )
   Biowin4 (Primary Survey Model) :   3.2384  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2926
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3229
 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):  0.000244 Pa (1.83E-006 mm Hg)
  Log Koa (Koawin est  ): 14.900
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0123 
       Octanol/air (Koa) model:  195 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.308 
       Mackay model           :  0.496 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.4491 E-12 cm3/molecule-sec
      Half-Life =     0.692 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.308 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.402 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.536E+005
      Log Koc:  5.404 

 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 = 3.928 (BCF = 8472)
       log Kow used: 6.01 (estimated)

 Volatilization from Water:
    Henry LC:  3.15E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.285E+007  hours   (1.369E+006 days)
    Half-Life from Model Lake : 3.584E+008  hours   (1.493E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              92.20  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.43  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       0.000129        16.6         1000       
   Water     2.37            1.44e+003    1000       
   Soil      50.2            2.88e+003    1000       
   Sediment  47.5            1.3e+004     0          
     Persistence Time: 5.24e+003 hr




                    

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