ChemSpider 2D Image | MF-438 | C19H18F3N5OS

MF-438

  • Molecular FormulaC19H18F3N5OS
  • Average mass421.439 Da
  • Monoisotopic mass421.118408 Da
  • ChemSpider ID13171000

More details:

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

2-Methyl-5-(6-(4-(2-(trifluoromethyl)phenoxy)piperidin-1-yl)pyridazin-3-yl)-1,3,4-thiadiazole
3-(5-Methyl-1,3,4-thiadiazol-2-yl)-6-{4-[2-(trifluormethyl)phenoxy]-1-piperidinyl}pyridazin [German] [ACD/IUPAC Name]
3-(5-Methyl-1,3,4-thiadiazol-2-yl)-6-{4-[2-(trifluoromethyl)phenoxy]-1-piperidinyl}pyridazine [ACD/IUPAC Name]
3-(5-Méthyl-1,3,4-thiadiazol-2-yl)-6-{4-[2-(trifluorométhyl)phénoxy]-1-pipéridinyl}pyridazine [French] [ACD/IUPAC Name]
921605-87-0 [RN]
HI3FN320OX
MF-438
Pyridazine, 3-(5-methyl-1,3,4-thiadiazol-2-yl)-6-[4-[2-(trifluoromethyl)phenoxy]-1-piperidinyl]- [ACD/Index Name]
2-methyl-5-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazin-3-yl]-1,3,4-thiadiazole
3-(5-methyl-1,3,4-thiadiazol-2-yl)-6-[4-[2-(trifluoromethyl)phenoxy]-1-piperidinyl]pyridazine
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 614.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.2±3.0 kJ/mol
Flash Point: 325.5±34.3 °C
Index of Refraction: 1.579
Molar Refractivity: 102.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.29
ACD/LogD (pH 5.5): 4.22
ACD/BCF (pH 5.5): 952.68
ACD/KOC (pH 5.5): 4719.02
ACD/LogD (pH 7.4): 4.22
ACD/BCF (pH 7.4): 953.27
ACD/KOC (pH 7.4): 4721.95
Polar Surface Area: 92 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 52.9±3.0 dyne/cm
Molar Volume: 308.6±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) =  3.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.64E-012  (Modified Grain method)
    Subcooled liquid VP: 6.04E-010 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):  0.9037
       log Kow used: 3.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.513 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.34E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.620E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.98  (KowWin est)
  Log Kaw used:  -11.751  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.731
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0078
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3671  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6859  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1970
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4457
 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):  8.05E-008 Pa (6.04E-010 mm Hg)
  Log Koa (Koawin est  ): 15.731
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  37.3 
       Octanol/air (Koa) model:  1.32E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.6062 E-12 cm3/molecule-sec
      Half-Life =     0.179 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.153 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.598E+004
      Log Koc:  4.415 

 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 = 2.363 (BCF = 230.4)
       log Kow used: 3.98 (estimated)

 Volatilization from Water:
    Henry LC:  4.34E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.769E+010  hours   (1.154E+009 days)
    Half-Life from Model Lake : 3.021E+011  hours   (1.259E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              29.16  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.84  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       0.000174        4.31         1000       
   Water     4.08            4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  1.66            3.89e+004    0          
     Persistence Time: 8.07e+003 hr

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