ChemSpider 2D Image | 3-(5-Bromo-2-furyl)-5,5-dimethyl-5,6-dihydro[1,2,4]triazolo[3,4-a]isoquinoline | C16H14BrN3O

3-(5-Bromo-2-furyl)-5,5-dimethyl-5,6-dihydro[1,2,4]triazolo[3,4-a]isoquinoline

  • Molecular FormulaC16H14BrN3O
  • Average mass344.206 Da
  • Monoisotopic mass343.032013 Da
  • ChemSpider ID715483

More details:

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

1,2,4-Triazolo[3,4-a]isoquinoline, 3-(5-bromo-2-furanyl)-5,6-dihydro-5,5-dimethyl- [ACD/Index Name]
3-(5-Brom-2-furyl)-5,5-dimethyl-5,6-dihydro[1,2,4]triazolo[3,4-a]isochinolin [German] [ACD/IUPAC Name]
3-(5-Bromo-2-furyl)-5,5-diméthyl-5,6-dihydro[1,2,4]triazolo[3,4-a]isoquinoléine [French] [ACD/IUPAC Name]
3-(5-Bromo-2-furyl)-5,5-dimethyl-5,6-dihydro[1,2,4]triazolo[3,4-a]isoquinoline [ACD/IUPAC Name]
3-(5-bromofuran-2-yl)-5,5-dimethyl-5,6-dihydro[1,2,4]triazolo[3,4-a]isoquinoline
3-(5-Bromo-furan-2-yl)-5,5-dimethyl-5,6-dihydro-[1,2,4]triazolo[3,4-a]isoquinoline
3-(5-bromofuran-2-yl)-5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline
331244-70-3 [RN]

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

BAS 00345114 [DBID]
ZINC00334201 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 491.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.8±3.0 kJ/mol
    Flash Point: 251.0±31.5 °C
    Index of Refraction: 1.706
    Molar Refractivity: 85.3±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 1
    ACD/LogP: 5.24
    ACD/LogD (pH 5.5): 4.54
    ACD/BCF (pH 5.5): 1667.35
    ACD/KOC (pH 5.5): 7045.51
    ACD/LogD (pH 7.4): 4.54
    ACD/BCF (pH 7.4): 1667.52
    ACD/KOC (pH 7.4): 7046.20
    Polar Surface Area: 44 Å2
    Polarizability: 33.8±0.5 10-24cm3
    Surface Tension: 52.3±7.0 dyne/cm
    Molar Volume: 219.0±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) =  4.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.43E-008  (Modified Grain method)
    Subcooled liquid VP: 1.07E-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):  0.03548
       log Kow used: 4.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2937 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.55E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.102E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.88  (KowWin est)
  Log Kaw used:  -5.572  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.452
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3441
   Biowin2 (Non-Linear Model)     :   0.0090
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0155  (months      )
   Biowin4 (Primary Survey Model) :   2.9756  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0831
   Biowin6 (MITI Non-Linear Model):   0.0076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3517
 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):  0.000143 Pa (1.07E-006 mm Hg)
  Log Koa (Koawin est  ): 10.452
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.021 
       Octanol/air (Koa) model:  0.00695 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.432 
       Mackay model           :  0.627 
       Octanol/air (Koa) model:  0.357 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.8760 E-12 cm3/molecule-sec
      Half-Life =     0.413 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.960 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.529 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.392E+005
      Log Koc:  5.973 

 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 = 3.057 (BCF = 1141)
       log Kow used: 4.88 (estimated)

 Volatilization from Water:
    Henry LC:  6.55E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.659E+004  hours   (691.1 days)
    Half-Life from Model Lake : 1.811E+005  hours   (7545 days)

 Removal In Wastewater Treatment:
    Total removal:              73.54  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.89  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       0.118           9.92         1000       
   Water     8.47            1.44e+003    1000       
   Soil      71.6            2.88e+003    1000       
   Sediment  19.9            1.3e+004     0          
     Persistence Time: 2.46e+003 hr

    Click to predict properties on the Chemicalize site


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