ChemSpider 2D Image | 1-{2-[(3-Phenyl[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]ethyl}-3-[3-(trifluoromethyl)phenyl]urea | C21H17F3N6O2

1-{2-[(3-Phenyl[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]ethyl}-3-[3-(trifluoromethyl)phenyl]urea

  • Molecular FormulaC21H17F3N6O2
  • Average mass442.394 Da
  • Monoisotopic mass442.136505 Da
  • ChemSpider ID21006310

More details:

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

1-{2-[(3-Phenyl[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]ethyl}-3-[3-(trifluormethyl)phenyl]harnstoff [German] [ACD/IUPAC Name]
1-{2-[(3-Phenyl[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]ethyl}-3-[3-(trifluoromethyl)phenyl]urea [ACD/IUPAC Name]
1-{2-[(3-Phényl[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]éthyl}-3-[3-(trifluorométhyl)phényl]urée [French] [ACD/IUPAC Name]
Urea, N-[2-[(3-phenyl-1,2,4-triazolo[4,3-b]pyridazin-6-yl)oxy]ethyl]-N'-[3-(trifluoromethyl)phenyl]- [ACD/Index Name]
1-(2-((3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy)ethyl)-3-(3-(trifluoromethyl)phenyl)urea
1060234-47-0 [RN]
3-[2-({3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}oxy)ethyl]-1-[3-(trifluoromethyl)phenyl]urea

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: 1.637
Molar Refractivity: 110.7±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.53
ACD/LogD (pH 5.5): 4.06
ACD/BCF (pH 5.5): 717.66
ACD/KOC (pH 5.5): 3853.61
ACD/LogD (pH 7.4): 4.06
ACD/BCF (pH 7.4): 717.57
ACD/KOC (pH 7.4): 3853.14
Polar Surface Area: 93 Å2
Polarizability: 43.9±0.5 10-24cm3
Surface Tension: 49.7±7.0 dyne/cm
Molar Volume: 308.5±7.0 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) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  586.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.54E-013  (Modified Grain method)
    Subcooled liquid VP: 1.68E-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):  0.6286
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.219 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.130E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  -15.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.369
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2765
   Biowin2 (Non-Linear Model)     :   0.0074
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6724  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0171  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1674
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2345
 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):  2.24E-008 Pa (1.68E-010 mm Hg)
  Log Koa (Koawin est  ): 19.369
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  134 
       Octanol/air (Koa) model:  5.74E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.6943 E-12 cm3/molecule-sec
      Half-Life =     0.317 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.809 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.394E+005
      Log Koc:  5.379 

 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 = 2.386 (BCF = 243.3)
       log Kow used: 4.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.151E+014  hours   (4.795E+012 days)
    Half-Life from Model Lake : 1.256E+015  hours   (5.231E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              30.52  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.20  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       1.63e-007       7.62         1000       
   Water     4.04            4.32e+003    1000       
   Soil      94.2            8.64e+003    1000       
   Sediment  1.78            3.89e+004    0          
     Persistence Time: 8.12e+003 hr

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