ChemSpider 2D Image | N-(1,3,4-Thiadiazol-2-yl)-2-[3-(trifluoromethyl)phenoxy]propanamide | C12H10F3N3O2S

N-(1,3,4-Thiadiazol-2-yl)-2-[3-(trifluoromethyl)phenoxy]propanamide

  • Molecular FormulaC12H10F3N3O2S
  • Average mass317.287 Da
  • Monoisotopic mass317.044586 Da
  • ChemSpider ID2243773

More details:

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

N-(1,3,4-Thiadiazol-2-yl)-2-[3-(trifluormethyl)phenoxy]propanamid [German] [ACD/IUPAC Name]
N-(1,3,4-Thiadiazol-2-yl)-2-[3-(trifluoromethyl)phenoxy]propanamide [ACD/IUPAC Name]
N-(1,3,4-Thiadiazol-2-yl)-2-[3-(trifluorométhyl)phénoxy]propanamide [French] [ACD/IUPAC Name]
Propanamide, N-1,3,4-thiadiazol-2-yl-2-[3-(trifluoromethyl)phenoxy]- [ACD/Index Name]
MFCD07182356
N-[1,3,4]Thiadiazol-2-yl-2-(3-trifluoromethyl-phenoxy)-propionamide
N-1,3,4-thiadiazol-2-yl-2-[3-(trifluoromethyl)phenoxy]propanamide

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: 1.567
Molar Refractivity: 70.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.56
ACD/LogD (pH 5.5): 2.79
ACD/BCF (pH 5.5): 77.67
ACD/KOC (pH 5.5): 784.54
ACD/LogD (pH 7.4): 2.78
ACD/BCF (pH 7.4): 75.64
ACD/KOC (pH 7.4): 763.98
Polar Surface Area: 92 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 47.0±3.0 dyne/cm
Molar Volume: 217.2±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) =  2.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.54E-009  (Modified Grain method)
    Subcooled liquid VP: 4.11E-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):  93.99
       log Kow used: 2.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  121.62 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.31E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.349E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.36  (KowWin est)
  Log Kaw used:  -10.588  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.948
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4181
   Biowin2 (Non-Linear Model)     :   0.0974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8727  (months      )
   Biowin4 (Primary Survey Model) :   3.3981  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1330
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2763
 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):  5.48E-005 Pa (4.11E-007 mm Hg)
  Log Koa (Koawin est  ): 12.948
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0547 
       Octanol/air (Koa) model:  2.18 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.664 
       Mackay model           :  0.814 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.1176 E-12 cm3/molecule-sec
      Half-Life =     0.625 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.498 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.739 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  467.1
      Log Koc:  2.669 

 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 = 1.116 (BCF = 13.07)
       log Kow used: 2.36 (estimated)

 Volatilization from Water:
    Henry LC:  6.31E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.653E+009  hours   (6.887E+007 days)
    Half-Life from Model Lake : 1.803E+010  hours   (7.513E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.76  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.66  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       1.44e-005       15           1000       
   Water     16.5            1.44e+003    1000       
   Soil      83.4            2.88e+003    1000       
   Sediment  0.11            1.3e+004     0          
     Persistence Time: 2.24e+003 hr

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