ChemSpider 2D Image | 2-{[(6-Bromo-2-naphthyl)oxy]methyl}[1,2,4]triazolo[1,5-c]quinazoline | C20H13BrN4O

2-{[(6-Bromo-2-naphthyl)oxy]methyl}[1,2,4]triazolo[1,5-c]quinazoline

  • Molecular FormulaC20H13BrN4O
  • Average mass405.247 Da
  • Monoisotopic mass404.027252 Da
  • ChemSpider ID12534194

More details:






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

[1,2,4]Triazolo[1,5-c]quinazoline, 2-[[(6-bromo-2-naphthalenyl)oxy]methyl]- [ACD/Index Name]
2-{[(6-Brom-2-naphthyl)oxy]methyl}[1,2,4]triazolo[1,5-c]chinazolin [German] [ACD/IUPAC Name]
2-{[(6-Bromo-2-naphthyl)oxy]methyl}[1,2,4]triazolo[1,5-c]quinazoline [ACD/IUPAC Name]
2-{[(6-Bromo-2-naphtyl)oxy]méthyl}[1,2,4]triazolo[1,5-c]quinazoline [French] [ACD/IUPAC Name]
2-(6-Bromo-naphthalen-2-yloxymethyl)-[1,2,4]triazolo[1,5-c]quinazoline
2-{[(6-bromonaphthalen-2-yl)oxy]methyl}[1,2,4]triazolo[1,5-c]quinazoline
2-bromo-6-(7-hydro-1,2,4-triazolo[1,5-c]quinazolin-9-ylmethoxy)naphthalene

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.748
Molar Refractivity: 104.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.66
ACD/LogD (pH 5.5): 4.73
ACD/BCF (pH 5.5): 2319.08
ACD/KOC (pH 5.5): 8922.53
ACD/LogD (pH 7.4): 4.73
ACD/BCF (pH 7.4): 2319.09
ACD/KOC (pH 7.4): 8922.58
Polar Surface Area: 52 Å2
Polarizability: 41.2±0.5 10-24cm3
Surface Tension: 58.9±7.0 dyne/cm
Molar Volume: 255.9±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) =  4.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88E-011  (Modified Grain method)
    Subcooled liquid VP: 3.02E-009 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):  0.0132
       log Kow used: 4.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.82444 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.90E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.595E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.94  (KowWin est)
  Log Kaw used:  -11.550  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.490
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5762
   Biowin2 (Non-Linear Model)     :   0.1020
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1095  (months      )
   Biowin4 (Primary Survey Model) :   3.1867  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0968
   Biowin6 (MITI Non-Linear Model):   0.0058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0430
 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):  4.03E-007 Pa (3.02E-009 mm Hg)
  Log Koa (Koawin est  ): 16.490
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.45 
       Octanol/air (Koa) model:  7.59E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.6721 E-12 cm3/molecule-sec
      Half-Life =     0.203 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.437 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.303E+005
      Log Koc:  5.800 

 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 = 3.107 (BCF = 1281)
       log Kow used: 4.94 (estimated)

 Volatilization from Water:
    Henry LC:  6.9E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.708E+010  hours   (7.117E+008 days)
    Half-Life from Model Lake : 1.863E+011  hours   (7.764E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              75.71  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    75.05  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       0.000123        4.87         1000       
   Water     6.39            1.44e+003    1000       
   Soil      76.5            2.88e+003    1000       
   Sediment  17.1            1.3e+004     0          
     Persistence Time: 3.43e+003 hr




                    

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