ChemSpider 2D Image | 6-(4-Methoxyphenyl)[1,2,4]triazolo[1,5-a]pyrimidin-7-amine | C12H11N5O

6-(4-Methoxyphenyl)[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

  • Molecular FormulaC12H11N5O
  • Average mass241.249 Da
  • Monoisotopic mass241.096359 Da
  • ChemSpider ID1221757

More details:






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

[1,2,4]Triazolo[1,5-a]pyrimidin-7-amine, 6-(4-methoxyphenyl)- [ACD/Index Name]
6-(4-Methoxyphenyl)[1,2,4]triazolo[1,5-a]pyrimidin-7-amin [German] [ACD/IUPAC Name]
6-(4-Methoxyphenyl)[1,2,4]triazolo[1,5-a]pyrimidin-7-amine [ACD/IUPAC Name]
6-(4-Méthoxyphényl)[1,2,4]triazolo[1,5-a]pyrimidin-7-amine [French] [ACD/IUPAC Name]
320416-95-3 [RN]
6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
6-(4-methoxyphenyl)[1,2,4]triazolo[1,5-a]pyrimidin-7-ylamine
6-(4-Methoxy-phenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-ylamine
6-(4-methoxyphenyl)-4-hydro-1,2,4-triazolo[1,5-a]pyrimidine-5-ylamine
MFCD00138759 [MDL number]

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

ZINC01393356 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.723
Molar Refractivity: 66.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.31
ACD/LogD (pH 5.5): 1.07
ACD/BCF (pH 5.5): 3.83
ACD/KOC (pH 5.5): 90.99
ACD/LogD (pH 7.4): 1.07
ACD/BCF (pH 7.4): 3.84
ACD/KOC (pH 7.4): 91.11
Polar Surface Area: 78 Å2
Polarizability: 26.3±0.5 10-24cm3
Surface Tension: 59.5±7.0 dyne/cm
Molar Volume: 167.6±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) =  0.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.59E-008  (Modified Grain method)
    Subcooled liquid VP: 2.44E-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):  5048
       log Kow used: 0.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1139e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.11E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.144E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.84  (KowWin est)
  Log Kaw used:  -12.602  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.442
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5309
   Biowin2 (Non-Linear Model)     :   0.4811
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4730  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4684  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0817
   Biowin6 (MITI Non-Linear Model):   0.0265
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0841
 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):  0.000325 Pa (2.44E-006 mm Hg)
  Log Koa (Koawin est  ): 13.442
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00922 
       Octanol/air (Koa) model:  6.79 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.25 
       Mackay model           :  0.425 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.7870 E-12 cm3/molecule-sec
      Half-Life =     0.399 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.792 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.337 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4900
      Log Koc:  3.690 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.84 (estimated)

 Volatilization from Water:
    Henry LC:  6.11E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.488E+011  hours   (6.201E+009 days)
    Half-Life from Model Lake : 1.624E+012  hours   (6.765E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       1.16e-007       9.58         1000       
   Water     42.2            900          1000       
   Soil      57.7            1.8e+003     1000       
   Sediment  0.0866          8.1e+003     0          
     Persistence Time: 1.03e+003 hr




                    

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