ChemSpider 2D Image | 2,2-Diphenyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide | C17H12F3N3OS

2,2-Diphenyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide

  • Molecular FormulaC17H12F3N3OS
  • Average mass363.357 Da
  • Monoisotopic mass363.065308 Da
  • ChemSpider ID1451644

More details:

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

2,2-Diphenyl-N-[5-(trifluormethyl)-1,3,4-thiadiazol-2-yl]acetamid [German] [ACD/IUPAC Name]
2,2-Diphenyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide [ACD/IUPAC Name]
2,2-Diphényl-N-[5-(trifluorométhyl)-1,3,4-thiadiazol-2-yl]acétamide [French] [ACD/IUPAC Name]
benzeneacetamide, α-phenyl-N-[(2Z)-5-(trifluoromethyl)-1,3,4-thiadiazol-2(3H)-ylidene]-
Benzeneacetamide, α-phenyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]- [ACD/Index Name]
2,2-Diphenyl-N-(5-trifluoromethyl-3H-[1,3,4]thiadiazol-2-ylidene)-acetamide
2,2-diphenyl-N-[(2Z)-5-(trifluoromethyl)-1,3,4-thiadiazol-2(3H)-ylidene]acetamide
615283-92-6 [RN]

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

ZINC02250216 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.610
    Molar Refractivity: 89.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.31
    ACD/LogD (pH 5.5): 3.85
    ACD/BCF (pH 5.5): 499.88
    ACD/KOC (pH 5.5): 2971.80
    ACD/LogD (pH 7.4): 3.75
    ACD/BCF (pH 7.4): 392.87
    ACD/KOC (pH 7.4): 2335.62
    Polar Surface Area: 83 Å2
    Polarizability: 35.3±0.5 10-24cm3
    Surface Tension: 50.8±3.0 dyne/cm
    Molar Volume: 256.5±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-010  (Modified Grain method)
    Subcooled liquid VP: 1.24E-008 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):  4.736
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1166 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.060E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -11.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.934
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5751
   Biowin2 (Non-Linear Model)     :   0.2781
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7982  (months      )
   Biowin4 (Primary Survey Model) :   3.1958  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1177
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3311
 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):  1.65E-006 Pa (1.24E-008 mm Hg)
  Log Koa (Koawin est  ): 14.934
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.81 
       Octanol/air (Koa) model:  211 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.4069 E-12 cm3/molecule-sec
      Half-Life =     0.938 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.252 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.651E+004
      Log Koc:  4.423 

 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 = 2.037 (BCF = 108.9)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.105E+010  hours   (4.604E+008 days)
    Half-Life from Model Lake : 1.205E+011  hours   (5.023E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              14.22  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.03  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       5.07e-005       22.5         1000       
   Water     9.11            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.89            1.3e+004     0          
     Persistence Time: 2.84e+003 hr

    Click to predict properties on the Chemicalize site


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