ChemSpider 2D Image | 3,3'-Butane-1,4-diylbis(5,5-dimethyl-5,6-dihydro[1,2,4]triazolo[3,4-a]isoquinoline) | C28H32N6

3,3'-Butane-1,4-diylbis(5,5-dimethyl-5,6-dihydro[1,2,4]triazolo[3,4-a]isoquinoline)

  • Molecular FormulaC28H32N6
  • Average mass452.594 Da
  • Monoisotopic mass452.268860 Da
  • ChemSpider ID1453946

More details:

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

1,2,4-Triazolo[3,4-a]isoquinoline, 3,3'-(1,4-butanediyl)bis[5,6-dihydro-5,5-dimethyl- [ACD/Index Name]
3,3'-(1,4-Butandiyl)bis(5,5-dimethyl-5,6-dihydro[1,2,4]triazolo[3,4-a]isochinolin) [German] [ACD/IUPAC Name]
3,3'-(1,4-Butanediyl)bis(5,5-diméthyl-5,6-dihydro[1,2,4]triazolo[3,4-a]isoquinoléine) [French] [ACD/IUPAC Name]
3,3'-(1,4-Butanediyl)bis(5,5-dimethyl-5,6-dihydro[1,2,4]triazolo[3,4-a]isoquinoline) [ACD/IUPAC Name]
3,3'-Butane-1,4-diylbis(5,5-dimethyl-5,6-dihydro[1,2,4]triazolo[3,4-a]isoquinoline)
3-[4-(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)butyl]-5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline
300388-36-7 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 692.5±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 101.5±3.0 kJ/mol
    Flash Point: 372.6±34.3 °C
    Index of Refraction: 1.686
    Molar Refractivity: 136.8±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.84
    ACD/LogD (pH 5.5): 5.99
    ACD/BCF (pH 5.5): 21039.95
    ACD/KOC (pH 5.5): 43156.00
    ACD/LogD (pH 7.4): 5.99
    ACD/BCF (pH 7.4): 21205.61
    ACD/KOC (pH 7.4): 43495.80
    Polar Surface Area: 61 Å2
    Polarizability: 54.2±0.5 10-24cm3
    Surface Tension: 49.5±7.0 dyne/cm
    Molar Volume: 359.5±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) =  7.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  599.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.17E-013  (Modified Grain method)
    Subcooled liquid VP: 7.8E-011 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):  4.866e-005
       log Kow used: 7.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00064246 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.656E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.45  (KowWin est)
  Log Kaw used:  -8.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.588
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3829
   Biowin2 (Non-Linear Model)     :   0.0104
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4753  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6137  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5557
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3493
 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):  1.04E-008 Pa (7.8E-011 mm Hg)
  Log Koa (Koawin est  ): 15.588
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  288 
       Octanol/air (Koa) model:  951 
   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 =  16.5442 E-12 cm3/molecule-sec
      Half-Life =     0.647 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.758 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    :  2.075E+009
      Log Koc:  9.317 

 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 = 4.198 (BCF = 1.577e+004)
       log Kow used: 7.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.78E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.998E+006  hours   (2.916E+005 days)
    Half-Life from Model Lake : 7.634E+007  hours   (3.181E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.97  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.19  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       0.0323          15.5         1000       
   Water     0.709           4.32e+003    1000       
   Soil      45.4            8.64e+003    1000       
   Sediment  53.8            3.89e+004    0          
     Persistence Time: 1.21e+004 hr

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