ChemSpider 2D Image | 6,6',7,7',8,8',9,9'-Octahydro-5H,5'H-3,3'-bi[1,2,4]triazolo[4,3-a]azepine | C14H20N6

6,6',7,7',8,8',9,9'-Octahydro-5H,5'H-3,3'-bi[1,2,4]triazolo[4,3-a]azepine

  • Molecular FormulaC14H20N6
  • Average mass272.349 Da
  • Monoisotopic mass272.174957 Da
  • ChemSpider ID2719702

More details:

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

3,3'-Bi-5H-1,2,4-triazolo[4,3-a]azepine, 6,6',7,7',8,8',9,9'-octahydro- [ACD/Index Name]
6,6',7,7',8,8',9,9'-Octahydro-5H,5'H-3,3'-bi[1,2,4]triazolo[4,3-a]azepin [German] [ACD/IUPAC Name]
6,6',7,7',8,8',9,9'-Octahydro-5H,5'H-3,3'-bi[1,2,4]triazolo[4,3-a]azepine [ACD/IUPAC Name]
6,6',7,7',8,8',9,9'-Octahydro-5H,5'H-3,3'-bi[1,2,4]triazolo[4,3-a]azépine [French] [ACD/IUPAC Name]
3-(5H,6H,7H,8H,9H-1,2,4-triazolo[4,5-a]azaperhydroepin-3-yl)-5H,6H,7H,8H,9H-1,2,4-triazolo[4,3-a]azaperhydroepine
3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
307325-26-4 [RN]
6,7,8,9,6',7',8',9'-OCTAHYDRO-5H,5'H-(3,3')BI((1,2,4)TRIAZOLO(4,3-A)AZEPINYL)

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

ChemDiv1_021296 [DBID]
MLS000108718 [DBID]
SMR000104671 [DBID]
ZINC04086305 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 549.7±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.0±3.0 kJ/mol
    Flash Point: 286.2±25.4 °C
    Index of Refraction: 1.775
    Molar Refractivity: 77.0±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.90
    ACD/LogD (pH 5.5): 1.77
    ACD/BCF (pH 5.5): 12.94
    ACD/KOC (pH 5.5): 217.59
    ACD/LogD (pH 7.4): 1.77
    ACD/BCF (pH 7.4): 12.95
    ACD/KOC (pH 7.4): 217.62
    Polar Surface Area: 61 Å2
    Polarizability: 30.5±0.5 10-24cm3
    Surface Tension: 64.7±7.0 dyne/cm
    Molar Volume: 184.4±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) =  3.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.1E-008  (Modified Grain method)
    Subcooled liquid VP: 2.89E-006 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):  35.54
       log Kow used: 3.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2372.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.168E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.16  (KowWin est)
  Log Kaw used:  -6.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.256
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7272
   Biowin2 (Non-Linear Model)     :   0.5733
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4476  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3177  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0517
   Biowin6 (MITI Non-Linear Model):   0.0243
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3676
 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):  0.000385 Pa (2.89E-006 mm Hg)
  Log Koa (Koawin est  ): 9.256
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00779 
       Octanol/air (Koa) model:  0.000443 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.219 
       Mackay model           :  0.384 
       Octanol/air (Koa) model:  0.0342 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.2736 E-12 cm3/molecule-sec
      Half-Life =     0.806 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.670 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.302 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.031E+005
      Log Koc:  5.905 

 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 = 1.732 (BCF = 53.99)
       log Kow used: 3.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.93E+004  hours   (2054 days)
    Half-Life from Model Lake :  5.38E+005  hours   (2.241E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               7.31  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.17  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       0.145           19.3         1000       
   Water     13.7            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  0.448           8.1e+003     0          
     Persistence Time: 1.56e+003 hr

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