ChemSpider 2D Image | N-(2-Chloro-4-fluorophenyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-amine | C12H9ClFN5

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

  • Molecular FormulaC12H9ClFN5
  • Average mass277.685 Da
  • Monoisotopic mass277.053040 Da
  • ChemSpider ID4468339

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)-5-methyl- [ACD/Index Name]
N-(2-Chlor-4-fluorphenyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-amin [German] [ACD/IUPAC Name]
N-(2-Chloro-4-fluorophenyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-amine [ACD/IUPAC Name]
N-(2-Chloro-4-fluorophényl)-5-méthyl[1,2,4]triazolo[1,5-a]pyrimidin-7-amine [French] [ACD/IUPAC Name]
N-(2-chloro-4-fluorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

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

MLS000116631 [DBID]
SMR000093595 [DBID]
ZINC04923148 [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: 1.708
Molar Refractivity: 70.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.41
ACD/LogD (pH 5.5): 2.48
ACD/BCF (pH 5.5): 45.07
ACD/KOC (pH 5.5): 531.01
ACD/LogD (pH 7.4): 2.48
ACD/BCF (pH 7.4): 45.19
ACD/KOC (pH 7.4): 532.48
Polar Surface Area: 55 Å2
Polarizability: 28.0±0.5 10-24cm3
Surface Tension: 52.5±7.0 dyne/cm
Molar Volume: 181.3±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) =  2.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.49E-007  (Modified Grain method)
    Subcooled liquid VP: 1.39E-005 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):  161.1
       log Kow used: 2.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6093.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.08E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.245E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.35  (KowWin est)
  Log Kaw used:  -10.538  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.888
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5561
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7622  (months      )
   Biowin4 (Primary Survey Model) :   3.1183  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1656
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6929
 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):  0.00185 Pa (1.39E-005 mm Hg)
  Log Koa (Koawin est  ): 12.888
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00162 
       Octanol/air (Koa) model:  1.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0552 
       Mackay model           :  0.115 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.4304 E-12 cm3/molecule-sec
      Half-Life =     0.311 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.728 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0849 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5452
      Log Koc:  3.737 

 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 = 1.113 (BCF = 12.97)
       log Kow used: 2.35 (estimated)

 Volatilization from Water:
    Henry LC:  7.08E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.378E+009  hours   (5.742E+007 days)
    Half-Life from Model Lake : 1.503E+010  hours   (6.264E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.73  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.64  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       4.64e-006       7.46         1000       
   Water     16.7            1.44e+003    1000       
   Soil      83.2            2.88e+003    1000       
   Sediment  0.109           1.3e+004     0          
     Persistence Time: 2.23e+003 hr




                    

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