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Search term: UGTWCHZZXZJXIF-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | N-(1H-Benzotriazol-1-ylmethyl)-3-(trifluoromethyl)[1,2,4]triazolo[4,3-b]pyridazin-6-amine | C13H9F3N8

N-(1H-Benzotriazol-1-ylmethyl)-3-(trifluoromethyl)[1,2,4]triazolo[4,3-b]pyridazin-6-amine

  • Molecular FormulaC13H9F3N8
  • Average mass334.259 Da
  • Monoisotopic mass334.090240 Da
  • ChemSpider ID599419

More details:

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

1,2,4-Triazolo[4,3-b]pyridazin-6-amine, N-(1H-1,2,3-benzotriazol-1-ylmethyl)-3-(trifluoromethyl)- [ACD/Index Name]
N-(1H-Benzotriazol-1-ylmethyl)-3-(trifluormethyl)[1,2,4]triazolo[4,3-b]pyridazin-6-amin [German] [ACD/IUPAC Name]
N-(1H-Benzotriazol-1-ylmethyl)-3-(trifluoromethyl)[1,2,4]triazolo[4,3-b]pyridazin-6-amine [ACD/IUPAC Name]
N-(1H-Benzotriazol-1-ylméthyl)-3-(trifluorométhyl)[1,2,4]triazolo[4,3-b]pyridazin-6-amine [French] [ACD/IUPAC Name]
(Benzotriazol-1-ylmethyl)(3-trifluoromethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amine
(benzotriazolylmethyl)[3-(trifluoromethyl)(4-hydro-1,2,4-triazolo[4,3-e]pyridazin-6-yl)]amine
Benzotriazol-1-ylmethyl-(3-trifluoromethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-amine
N-(1,2,3-benzotriazol-1-ylmethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
N-(1H-1,2,3-benzotriazol-1-ylmethyl)-3-(trifluoromethyl)[1,2,4]triazolo[4,3-b]pyridazin-6-amine
N-[(1H-1,2,3-benzotriazol-1-yl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

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

A2937/0123646 [DBID]
MLS000085873 [DBID]
SMR000021202 [DBID]
ZINC00056294 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.757
Molar Refractivity: 78.6±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.28
ACD/LogD (pH 5.5): 0.82
ACD/BCF (pH 5.5): 2.48
ACD/KOC (pH 5.5): 66.66
ACD/LogD (pH 7.4): 0.82
ACD/BCF (pH 7.4): 2.48
ACD/KOC (pH 7.4): 66.67
Polar Surface Area: 86 Å2
Polarizability: 31.2±0.5 10-24cm3
Surface Tension: 62.6±7.0 dyne/cm
Molar Volume: 191.8±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) =  1.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.92E-009  (Modified Grain method)
    Subcooled liquid VP: 4.72E-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):  22.48
       log Kow used: 1.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  67392 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.745E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.67  (KowWin est)
  Log Kaw used:  -13.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.029
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1658
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8126  (months      )
   Biowin4 (Primary Survey Model) :   2.9827  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2891
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0117
 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):  6.29E-005 Pa (4.72E-007 mm Hg)
  Log Koa (Koawin est  ): 15.029
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0477 
       Octanol/air (Koa) model:  262 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.633 
       Mackay model           :  0.792 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.7303 E-12 cm3/molecule-sec
      Half-Life =     0.997 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.962 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.712 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.572E+005
      Log Koc:  5.660 

 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 = 0.585 (BCF = 3.844)
       log Kow used: 1.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     1E+012  hours   (4.168E+010 days)
    Half-Life from Model Lake : 1.091E+013  hours   (4.547E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       3.07e-008       23.9         1000       
   Water     30.7            1.44e+003    1000       
   Soil      69.2            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.61e+003 hr

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