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Search term: MF = 'C_{17}H_{10}F_{4}N_{2}OS'
ChemSpider 2D Image | 2,3,4,5-Tetrafluoro-N-(4-methyl-1,3-thiazol-2-yl)-N-phenylbenzamide | C17H10F4N2OS

2,3,4,5-Tetrafluoro-N-(4-methyl-1,3-thiazol-2-yl)-N-phenylbenzamide

  • Molecular FormulaC17H10F4N2OS
  • Average mass366.333 Da
  • Monoisotopic mass366.044983 Da
  • ChemSpider ID1577260

More details:

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

2,3,4,5-Tetrafluor-N-(4-methyl-1,3-thiazol-2-yl)-N-phenylbenzamid [German] [ACD/IUPAC Name]
2,3,4,5-Tetrafluoro-N-(4-methyl-1,3-thiazol-2-yl)-N-phenylbenzamide [ACD/IUPAC Name]
2,3,4,5-Tétrafluoro-N-(4-méthyl-1,3-thiazol-2-yl)-N-phénylbenzamide [French] [ACD/IUPAC Name]
Benzamide, 2,3,4,5-tetrafluoro-N-(4-methyl-2-thiazolyl)-N-phenyl- [ACD/Index Name]

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

ZINC02641285 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 476.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.0±3.0 kJ/mol
Flash Point: 241.9±31.5 °C
Index of Refraction: 1.611
Molar Refractivity: 86.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.35
ACD/LogD (pH 5.5): 4.11
ACD/BCF (pH 5.5): 780.63
ACD/KOC (pH 5.5): 4092.07
ACD/LogD (pH 7.4): 4.11
ACD/BCF (pH 7.4): 781.08
ACD/KOC (pH 7.4): 4094.40
Polar Surface Area: 61 Å2
Polarizability: 34.3±0.5 10-24cm3
Surface Tension: 51.6±3.0 dyne/cm
Molar Volume: 249.2±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):  434.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.81E-008  (Modified Grain method)
    Subcooled liquid VP: 1.21E-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):  0.03605
       log Kow used: 6.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.35398 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.16E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.757E-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:  -9.427  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.437
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -2.2739
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.6548  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5148  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0826
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5534
 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):  0.000161 Pa (1.21E-006 mm Hg)
  Log Koa (Koawin est  ): 15.437
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0186 
       Octanol/air (Koa) model:  671 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.402 
       Mackay model           :  0.598 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.6114 E-12 cm3/molecule-sec
      Half-Life =     0.732 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.784 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.5 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.378E+004
      Log Koc:  4.972 

 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 = 3.931 (BCF = 8528)
       log Kow used: 6.01 (estimated)

 Volatilization from Water:
    Henry LC:  9.16E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.223E+008  hours   (5.097E+006 days)
    Half-Life from Model Lake : 1.335E+009  hours   (5.561E+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       1.82e-005       17.6         1000       
   Water     1.19            4.32e+003    1000       
   Soil      60.5            8.64e+003    1000       
   Sediment  38.3            3.89e+004    0          
     Persistence Time: 1.3e+004 hr

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