ChemSpider 2D Image | 2-{3-[(2-Bromophenoxy)methyl]phenyl}-7-methyl-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidine | C20H15BrN6O

2-{3-[(2-Bromophenoxy)methyl]phenyl}-7-methyl-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidine

  • Molecular FormulaC20H15BrN6O
  • Average mass435.277 Da
  • Monoisotopic mass434.049072 Da
  • ChemSpider ID12533239

More details:

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

2-{3-[(2-Bromophenoxy)methyl]phenyl}-7-methyl-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidine [ACD/IUPAC Name]
2-{3-[(2-Bromophénoxy)méthyl]phényl}-7-méthyl-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidine [French] [ACD/IUPAC Name]
2-{3-[(2-Bromphenoxy)methyl]phenyl}-7-methyl-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin [German] [ACD/IUPAC Name]
7H-Pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidine, 2-[3-[(2-bromophenoxy)methyl]phenyl]-7-methyl- [ACD/Index Name]
2-(3-((2-bromophenoxy)methyl)phenyl)-7-methyl-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidine
2-[3-(2-Bromo-phenoxymethyl)-phenyl]-7-methyl-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidine
2-bromo-1-{[3-(3-methyl(6-hydropyrazolo[5,4-d]1,2,4-triazolo[1,5-e]pyrimidin-8-yl))phenyl]methoxy}benzene
832135-75-8 [RN]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.756
    Molar Refractivity: 110.9±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.86
    ACD/LogD (pH 5.5): 3.67
    ACD/BCF (pH 5.5): 359.96
    ACD/KOC (pH 5.5): 2351.60
    ACD/LogD (pH 7.4): 3.67
    ACD/BCF (pH 7.4): 359.98
    ACD/KOC (pH 7.4): 2351.72
    Polar Surface Area: 70 Å2
    Polarizability: 43.9±0.5 10-24cm3
    Surface Tension: 60.8±7.0 dyne/cm
    Molar Volume: 270.4±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) =  4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-012  (Modified Grain method)
    Subcooled liquid VP: 3.77E-010 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):  0.04125
       log Kow used: 4.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.346 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.94E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.055E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.15  (KowWin est)
  Log Kaw used:  -13.489  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.639
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5619
   Biowin2 (Non-Linear Model)     :   0.0690
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0431  (months      )
   Biowin4 (Primary Survey Model) :   3.1433  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1939
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0271
 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):  5.03E-008 Pa (3.77E-010 mm Hg)
  Log Koa (Koawin est  ): 17.639
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  59.7 
       Octanol/air (Koa) model:  1.07E+005 
   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 =  33.4431 E-12 cm3/molecule-sec
      Half-Life =     0.320 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.838 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    :  2.127E+005
      Log Koc:  5.328 

 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 = 2.492 (BCF = 310.6)
       log Kow used: 4.15 (estimated)

 Volatilization from Water:
    Henry LC:  7.94E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.538E+012  hours   (6.41E+010 days)
    Half-Life from Model Lake : 1.678E+013  hours   (6.993E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              37.35  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    36.97  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       1.43e-005       7.68         1000       
   Water     8.29            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  3.58            1.3e+004     0          
     Persistence Time: 2.96e+003 hr

    Click to predict properties on the Chemicalize site


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