ChemSpider 2D Image | 1,8-Diphenylbis[1,2,4]triazolo[4,3-b:3',4'-f]pyridazine | C18H12N6

1,8-Diphenylbis[1,2,4]triazolo[4,3-b:3',4'-f]pyridazine

  • Molecular FormulaC18H12N6
  • Average mass312.328 Da
  • Monoisotopic mass312.112335 Da
  • ChemSpider ID494421

More details:

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

1,8-Diphenylbis[1,2,4]triazolo[4,3-b:3',4'-f]pyridazin [German] [ACD/IUPAC Name]
1,8-Diphenylbis[1,2,4]triazolo[4,3-b:3',4'-f]pyridazine [ACD/IUPAC Name]
1,8-Diphénylbis[1,2,4]triazolo[4,3-b:3',4'-f]pyridazine [French] [ACD/IUPAC Name]
Bis[1,2,4]triazolo[4,3-b:3',4'-f]pyridazine, 1,8-diphenyl- [ACD/Index Name]
1,8-diphenylbis[1,2,4]triazolo[3,4-f:4',3'-b]pyridazine
1,8-diphenyldi[1,2,4]triazolo[1,5-b:1',5'-e]pyridazine
1,8-Diphenyldi[1,2,4]triazolo[4,3-b:3,4-f]pyridazine
3,12-diphenyl-1,2,4,5,10,11-hexaazatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-pentaene
7190-99-0 [RN]
Bis-S-triazolo[4,3-b,3',4'-f]pyridazine, 3,3'-diphenyl-

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

CBDivE_013246 [DBID]
ZINC00391773 [DBID]

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: 1.786
Molar Refractivity: 92.9±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.71
ACD/LogD (pH 5.5): 3.57
ACD/BCF (pH 5.5): 306.50
ACD/KOC (pH 5.5): 2096.02
ACD/LogD (pH 7.4): 3.57
ACD/BCF (pH 7.4): 306.51
ACD/KOC (pH 7.4): 2096.04
Polar Surface Area: 60 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 63.9±7.0 dyne/cm
Molar Volume: 220.2±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) =  3.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-010  (Modified Grain method)
    Subcooled liquid VP: 1.22E-008 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):  12.58
       log Kow used: 3.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7996 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.88E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.398E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.42  (KowWin est)
  Log Kaw used:  -11.929  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.349
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8550
   Biowin2 (Non-Linear Model)     :   0.8977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5530  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4069  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1184
   Biowin6 (MITI Non-Linear Model):   0.0064
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1273
 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):  1.63E-006 Pa (1.22E-008 mm Hg)
  Log Koa (Koawin est  ): 15.349
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.84 
       Octanol/air (Koa) model:  548 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.0828 E-12 cm3/molecule-sec
      Half-Life =     0.665 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.981 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.868E+005
      Log Koc:  5.994 

 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 = 1.930 (BCF = 85.18)
       log Kow used: 3.42 (estimated)

 Volatilization from Water:
    Henry LC:  2.88E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.593E+010  hours   (1.497E+009 days)
    Half-Life from Model Lake : 3.919E+011  hours   (1.633E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              11.34  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.17  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       2.26e-005       16           1000       
   Water     11.7            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.704           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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