ChemSpider 2D Image | N-(2-Chloro-4-fluorobenzyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-amine | C13H11ClFN5

N-(2-Chloro-4-fluorobenzyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

  • Molecular FormulaC13H11ClFN5
  • Average mass291.711 Da
  • Monoisotopic mass291.068695 Da
  • ChemSpider ID1489668

More details:

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

[1,2,4]Triazolo[1,5-a]pyrimidin-7-amine, N-[(2-chloro-4-fluorophenyl)methyl]-5-methyl- [ACD/Index Name]
N-(2-Chlor-4-fluorbenzyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-amin [German] [ACD/IUPAC Name]
N-(2-Chloro-4-fluorobenzyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-amine [ACD/IUPAC Name]
N-(2-Chloro-4-fluorobenzyl)-5-méthyl[1,2,4]triazolo[1,5-a]pyrimidin-7-amine [French] [ACD/IUPAC Name]
(2-Chloro-4-fluoro-benzyl)-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-amine
898697-48-8 [RN]
N-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

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

ZINC02332802 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.688
    Molar Refractivity: 75.3±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.88
    ACD/LogD (pH 5.5): 2.35
    ACD/BCF (pH 5.5): 36.13
    ACD/KOC (pH 5.5): 453.24
    ACD/LogD (pH 7.4): 2.36
    ACD/BCF (pH 7.4): 36.26
    ACD/KOC (pH 7.4): 454.87
    Polar Surface Area: 55 Å2
    Polarizability: 29.8±0.5 10-24cm3
    Surface Tension: 50.7±7.0 dyne/cm
    Molar Volume: 197.4±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) =  2.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.49E-007  (Modified Grain method)
    Subcooled liquid VP: 7.25E-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):  136.5
       log Kow used: 2.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7003.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.28E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.002E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.34  (KowWin est)
  Log Kaw used:  -11.031  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.371
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5628
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7312  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0981  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2630
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7003
 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):  0.000967 Pa (7.25E-006 mm Hg)
  Log Koa (Koawin est  ): 13.371
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0031 
       Octanol/air (Koa) model:  5.77 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.101 
       Mackay model           :  0.199 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.6255 E-12 cm3/molecule-sec
      Half-Life =     0.495 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.935 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.15 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.521E+004
      Log Koc:  4.655 

 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 = 1.105 (BCF = 12.74)
       log Kow used: 2.34 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.386E+009  hours   (1.827E+008 days)
    Half-Life from Model Lake : 4.785E+010  hours   (1.994E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.71  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.62  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       8.66e-007       11.9         1000       
   Water     15.2            4.32e+003    1000       
   Soil      84.7            8.64e+003    1000       
   Sediment  0.102           3.89e+004    0          
     Persistence Time: 4.1e+003 hr

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