ChemSpider 2D Image | N-(3,4-Dimethylphenyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-amine | C14H15N5

N-(3,4-Dimethylphenyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

  • Molecular FormulaC14H15N5
  • Average mass253.302 Da
  • Monoisotopic mass253.132751 Da
  • ChemSpider ID679408

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

(3,4-Dimethyl-phenyl)-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-amine
[1,2,4]Triazolo[1,5-a]pyrimidin-7-amine, N-(3,4-dimethylphenyl)-5-methyl- [ACD/Index Name]
N-(3,4-Dimethylphenyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-amin [German] [ACD/IUPAC Name]
N-(3,4-Dimethylphenyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-amine [ACD/IUPAC Name]
N-(3,4-Diméthylphényl)-5-méthyl[1,2,4]triazolo[1,5-a]pyrimidin-7-amine [French] [ACD/IUPAC Name]
(3,4-dimethylphenyl)(7-methyl(4-hydro-1,2,4-triazolo[1,5-a]pyrimidin-5-yl))amine
309738-86-1 [RN]
DSM-123
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL447995/
N-(3,4-dimethylphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 06978692 [DBID]
ZINC00267569 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.676
    Molar Refractivity: 75.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.43
    ACD/LogD (pH 5.5): 2.37
    ACD/BCF (pH 5.5): 36.98
    ACD/KOC (pH 5.5): 460.83
    ACD/LogD (pH 7.4): 2.37
    ACD/BCF (pH 7.4): 37.10
    ACD/KOC (pH 7.4): 462.32
    Polar Surface Area: 55 Å2
    Polarizability: 29.7±0.5 10-24cm3
    Surface Tension: 46.6±7.0 dyne/cm
    Molar Volume: 199.5±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) =  2.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.37E-007  (Modified Grain method)
    Subcooled liquid VP: 9.29E-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):  82.79
       log Kow used: 2.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2801.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.97E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.357E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.85  (KowWin est)
  Log Kaw used:  -10.390  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.240
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5572
   Biowin2 (Non-Linear Model)     :   0.3178
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2799  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1683  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0337
   Biowin6 (MITI Non-Linear Model):   0.0111
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0342
 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):  0.00124 Pa (9.29E-006 mm Hg)
  Log Koa (Koawin est  ): 13.240
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00242 
       Octanol/air (Koa) model:  4.27 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0804 
       Mackay model           :  0.162 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 220.2593 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.583 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.121 (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 = 1.498 (BCF = 31.46)
       log Kow used: 2.85 (estimated)

 Volatilization from Water:
    Henry LC:  9.97E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.346E+008  hours   (3.894E+007 days)
    Half-Life from Model Lake :  1.02E+010  hours   (4.248E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.48  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       8.63e-006       1.17         1000       
   Water     13.5            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  0.222           8.1e+003     0          
     Persistence Time: 1.75e+003 hr

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