ChemSpider 2D Image | 5-[2-Chloro-5-(trifluoromethyl)phenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-furamide | C16H11ClF3N3O2S

5-[2-Chloro-5-(trifluoromethyl)phenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-furamide

  • Molecular FormulaC16H11ClF3N3O2S
  • Average mass401.791 Da
  • Monoisotopic mass401.021271 Da
  • ChemSpider ID1050428

More details:

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

2-Furancarboxamide, 5-[2-chloro-5-(trifluoromethyl)phenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)- [ACD/Index Name]
5-[2-Chlor-5-(trifluormethyl)phenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-furamid [German] [ACD/IUPAC Name]
5-[2-Chloro-5-(trifluoromethyl)phenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-furamide [ACD/IUPAC Name]
5-[2-Chloro-5-(trifluorométhyl)phényl]-N-(5-éthyl-1,3,4-thiadiazol-2-yl)-2-furamide [French] [ACD/IUPAC Name]
{5-[2-chloro-5-(trifluoromethyl)phenyl](2-furyl)}-N-(5-ethyl(1,3,4-thiadiazol-2-yl))carboxamide
5-(2-Chloro-5-trifluoromethyl-phenyl)-furan-2-carboxylic acid (5-ethyl-[1,3,4]thiadiazol-2-yl)-amide
5-[2-chloro-5-(trifluoromethyl)phenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)furan-2-carboxamide
831206-32-7 [RN]

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

MLS000539293 [DBID]
SMR000144930 [DBID]
ZINC01060383 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.593
Molar Refractivity: 91.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.18
ACD/LogD (pH 5.5): 4.03
ACD/BCF (pH 5.5): 666.76
ACD/KOC (pH 5.5): 3602.89
ACD/LogD (pH 7.4): 3.35
ACD/BCF (pH 7.4): 141.97
ACD/KOC (pH 7.4): 767.13
Polar Surface Area: 96 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 48.8±3.0 dyne/cm
Molar Volume: 270.6±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) =  4.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-011  (Modified Grain method)
    Subcooled liquid VP: 1.98E-009 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):  0.5408
       log Kow used: 4.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14068 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.56E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.095E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.38  (KowWin est)
  Log Kaw used:  -10.980  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.360
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1182
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4626  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9652  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3125
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8126
 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):  2.64E-007 Pa (1.98E-009 mm Hg)
  Log Koa (Koawin est  ): 15.360
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.4 
       Octanol/air (Koa) model:  562 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.2540 E-12 cm3/molecule-sec
      Half-Life =     0.217 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.606 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.614E+004
      Log Koc:  4.208 

 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 = 2.674 (BCF = 471.9)
       log Kow used: 4.38 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.584E+009  hours   (1.91E+008 days)
    Half-Life from Model Lake : 5.001E+010  hours   (2.084E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              49.60  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    49.12  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       0.000286        5.21         1000       
   Water     3.71            4.32e+003    1000       
   Soil      92.1            8.64e+003    1000       
   Sediment  4.21            3.89e+004    0          
     Persistence Time: 8.41e+003 hr

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