ChemSpider 2D Image | TCMDC-125840 | C16H13N5

TCMDC-125840

  • Molecular FormulaC16H13N5
  • Average mass275.308 Da
  • Monoisotopic mass275.117096 Da
  • ChemSpider ID574860

More details:

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

[1,2,4]Triazolo[1,5-a]pyrimidin-7-amine, 5-methyl-N-2-naphthalenyl- [ACD/Index Name]
5-Methyl-N-(2-naphthyl)[1,2,4]triazolo[1,5-a]pyrimidin-7-amin [German] [ACD/IUPAC Name]
5-Methyl-N-(2-naphthyl)[1,2,4]triazolo[1,5-a]pyrimidin-7-amine [ACD/IUPAC Name]
5-Méthyl-N-(2-naphtyl)[1,2,4]triazolo[1,5-a]pyrimidin-7-amine [French] [ACD/IUPAC Name]
TCMDC-125840
(5-Methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-naphthalen-2-yl-amine
501693-25-0 [RN]
5-METHYL-N-(NAPHTHALEN-2-YL)-[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-AMINE
5-methyl-N-naphthalen-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
92872-51-0 [RN]
More...

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

MLS000077665 [DBID]
SMR000057971 [DBID]
ZINC00529390 [DBID]
  • Miscellaneous

    • Bio Activity:

      XC50_3D7 (uM) (Plasmodium Falciparum, Malaria): 0.172667308 GlaxoSmithKline Malaria Set

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: 1.733
Molar Refractivity: 82.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.74
ACD/LogD (pH 5.5): 2.77
ACD/BCF (pH 5.5): 74.36
ACD/KOC (pH 5.5): 759.75
ACD/LogD (pH 7.4): 2.77
ACD/BCF (pH 7.4): 74.61
ACD/KOC (pH 7.4): 762.34
Polar Surface Area: 55 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 55.2±7.0 dyne/cm
Molar Volume: 204.9±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) =  2.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-008  (Modified Grain method)
    Subcooled liquid VP: 6.28E-007 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):  4.116
       log Kow used: 2.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  606.22 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.00E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.109E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.94  (KowWin est)
  Log Kaw used:  -11.485  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.425
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4374
   Biowin2 (Non-Linear Model)     :   0.0970
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3810  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2736  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1492
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6724
 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):  8.37E-005 Pa (6.28E-007 mm Hg)
  Log Koa (Koawin est  ): 14.425
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0358 
       Octanol/air (Koa) model:  65.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.564 
       Mackay model           :  0.741 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.1360 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.653 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.353E+005
      Log Koc:  5.131 

 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 = 1.560 (BCF = 36.35)
       log Kow used: 2.94 (estimated)

 Volatilization from Water:
    Henry LC:  8E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.214E+010  hours   (5.06E+008 days)
    Half-Life from Model Lake : 1.325E+011  hours   (5.52E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               5.21  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.09  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       1.71e-006       1.28         1000       
   Water     13.1            900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  0.261           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

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