ChemSpider 2D Image | 7-[1-(2,4-Dichlorophenoxy)ethyl][1,2,4]triazolo[1,5-a]pyrimidine | C13H10Cl2N4O

7-[1-(2,4-Dichlorophenoxy)ethyl][1,2,4]triazolo[1,5-a]pyrimidine

  • Molecular FormulaC13H10Cl2N4O
  • Average mass309.151 Da
  • Monoisotopic mass308.023163 Da
  • ChemSpider ID3028769

More details:






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

[1,2,4]Triazolo[1,5-a]pyrimidine, 7-[1-(2,4-dichlorophenoxy)ethyl]- [ACD/Index Name]
7-[1-(2,4-Dichlorophenoxy)ethyl][1,2,4]triazolo[1,5-a]pyrimidine [ACD/IUPAC Name]
7-[1-(2,4-Dichlorophénoxy)éthyl][1,2,4]triazolo[1,5-a]pyrimidine [French] [ACD/IUPAC Name]
7-[1-(2,4-Dichlorphenoxy)ethyl][1,2,4]triazolo[1,5-a]pyrimidin [German] [ACD/IUPAC Name]
165383-28-8 [RN]
2,4-dichlorophenyl 1-[1,2,4]triazolo[1,5-a]pyrimidin-7-ylethyl ether
7-[1-(2,4-dichlorophenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine
MFCD00138757 [MDL number]

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

Bionet2_000189 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.687
    Molar Refractivity: 78.3±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.48
    ACD/LogD (pH 5.5): 3.14
    ACD/BCF (pH 5.5): 143.40
    ACD/KOC (pH 5.5): 1216.93
    ACD/LogD (pH 7.4): 3.14
    ACD/BCF (pH 7.4): 143.40
    ACD/KOC (pH 7.4): 1216.95
    Polar Surface Area: 52 Å2
    Polarizability: 31.1±0.5 10-24cm3
    Surface Tension: 53.0±7.0 dyne/cm
    Molar Volume: 205.6±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) =  3.41
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  407.17  (Adapted Stein & Brown method)
        Melting Pt (deg C):  169.24  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.8E-007  (Modified Grain method)
        Subcooled liquid VP: 5.56E-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):  13.3
           log Kow used: 3.41 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  237.43 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.32E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.505E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.41  (KowWin est)
      Log Kaw used:  -9.268  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.678
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.3674
       Biowin2 (Non-Linear Model)     :   0.0405
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0447  (months      )
       Biowin4 (Primary Survey Model) :   3.1481  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0399
       Biowin6 (MITI Non-Linear Model):   0.0109
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.4095
     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):  0.000741 Pa (5.56E-006 mm Hg)
      Log Koa (Koawin est  ): 12.678
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00405 
           Octanol/air (Koa) model:  1.17 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.128 
           Mackay model           :  0.245 
           Octanol/air (Koa) model:  0.989 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  16.2069 E-12 cm3/molecule-sec
          Half-Life =     0.660 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     7.920 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.186 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.397E+004
          Log Koc:  4.145 
    
     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 = 1.925 (BCF = 84.19)
           log Kow used: 3.41 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.32E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 7.799E+007  hours   (3.25E+006 days)
        Half-Life from Model Lake : 8.508E+008  hours   (3.545E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:              11.14  percent
        Total biodegradation:        0.17  percent
        Total sludge adsorption:    10.97  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       7.61e-005       15.8         1000       
       Water     9.38            1.44e+003    1000       
       Soil      90              2.88e+003    1000       
       Sediment  0.643           1.3e+004     0          
         Persistence Time: 2.81e+003 hr
    
    
    
    
                        

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