ChemSpider 2D Image | 7-Chloro-6-(2-chloroethyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidine | C8H8Cl2N4

7-Chloro-6-(2-chloroethyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidine

  • Molecular FormulaC8H8Cl2N4
  • Average mass231.082 Da
  • Monoisotopic mass230.012604 Da
  • ChemSpider ID2872885

More details:

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

[1,2,4]Triazolo[1,5-a]pyrimidine, 7-chloro-6-(2-chloroethyl)-5-methyl- [ACD/Index Name]
7-Chlor-6-(2-chlorethyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin [German] [ACD/IUPAC Name]
7-Chloro-6-(2-chloroethyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidine [ACD/IUPAC Name]
7-Chloro-6-(2-chloroéthyl)-5-méthyl[1,2,4]triazolo[1,5-a]pyrimidine [French] [ACD/IUPAC Name]
62053-05-8 [RN]
7-Chloro-6-(2-chloroethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
MFCD03305916 [MDL number]

    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: 1.694
    Molar Refractivity: 56.4±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.13
    ACD/LogD (pH 5.5): 1.91
    ACD/BCF (pH 5.5): 16.57
    ACD/KOC (pH 5.5): 259.64
    ACD/LogD (pH 7.4): 1.91
    ACD/BCF (pH 7.4): 16.57
    ACD/KOC (pH 7.4): 259.64
    Polar Surface Area: 43 Å2
    Polarizability: 22.4±0.5 10-24cm3
    Surface Tension: 53.3±7.0 dyne/cm
    Molar Volume: 147.0±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) =  2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  341.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000206 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):  268.7
       log Kow used: 2.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2406.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.901E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (KowWin est)
  Log Kaw used:  -5.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.784
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4531
   Biowin2 (Non-Linear Model)     :   0.0480
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1590  (months      )
   Biowin4 (Primary Survey Model) :   3.1113  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0753
   Biowin6 (MITI Non-Linear Model):   0.0138
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1438
 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):  0.0275 Pa (0.000206 mm Hg)
  Log Koa (Koawin est  ): 7.784
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000109 
       Octanol/air (Koa) model:  1.49E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00393 
       Mackay model           :  0.00866 
       Octanol/air (Koa) model:  0.00119 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.3194 E-12 cm3/molecule-sec
      Half-Life =     4.612 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    55.338 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0063 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1739
      Log Koc:  3.240 

 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 = 1.147 (BCF = 14.02)
       log Kow used: 2.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8814  hours   (367.2 days)
    Half-Life from Model Lake : 9.628E+004  hours   (4012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.85  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.74  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.442           111          1000       
   Water     17.8            1.44e+003    1000       
   Soil      81.6            2.88e+003    1000       
   Sediment  0.127           1.3e+004     0          
     Persistence Time: 1.88e+003 hr

    Click to predict properties on the Chemicalize site


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