ChemSpider 2D Image | (5-Methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-prop-2-ynyl-amine | C9H9N5

(5-Methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-prop-2-ynyl-amine

  • Molecular FormulaC9H9N5
  • Average mass187.201 Da
  • Monoisotopic mass187.085800 Da
  • ChemSpider ID560795

More details:

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

(5-Methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-prop-2-ynyl-amine
[1,2,4]Triazolo[1,5-a]pyrimidin-7-amine, 5-methyl-N-2-propyn-1-yl- [ACD/Index Name]
5-Methyl-N-(2-propin-1-yl)[1,2,4]triazolo[1,5-a]pyrimidin-7-amin [German] [ACD/IUPAC Name]
5-Methyl-N-(2-propyn-1-yl)[1,2,4]triazolo[1,5-a]pyrimidin-7-amine [ACD/IUPAC Name]
5-Méthyl-N-(2-propyn-1-yl)[1,2,4]triazolo[1,5-a]pyrimidin-7-amine [French] [ACD/IUPAC Name]
5-methyl-N-(prop-2-yn-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
606136-09-8 [RN]
cid_645877
MFCD04206911

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

ASN 06978880 [DBID]
MLS000074133 [DBID]
SMR000007608 [DBID]
ZINC04897060 [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: 1.659
Molar Refractivity: 54.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.27
ACD/LogD (pH 5.5): 0.84
ACD/BCF (pH 5.5): 2.56
ACD/KOC (pH 5.5): 68.06
ACD/LogD (pH 7.4): 0.84
ACD/BCF (pH 7.4): 2.56
ACD/KOC (pH 7.4): 68.29
Polar Surface Area: 55 Å2
Polarizability: 21.7±0.5 10-24cm3
Surface Tension: 48.0±7.0 dyne/cm
Molar Volume: 148.3±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) =  0.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  328.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.5E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00042 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):  2.801e+004
       log Kow used: 0.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.11E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.078E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.30  (KowWin est)
  Log Kaw used:  -10.537  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.837
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4793
   Biowin2 (Non-Linear Model)     :   0.2730
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5757  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4007  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1048
   Biowin6 (MITI Non-Linear Model):   0.0420
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0216
 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):  0.056 Pa (0.00042 mm Hg)
  Log Koa (Koawin est  ): 10.837
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.36E-005 
       Octanol/air (Koa) model:  0.0169 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00193 
       Mackay model           :  0.00427 
       Octanol/air (Koa) model:  0.574 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.5322 E-12 cm3/molecule-sec
      Half-Life =     0.403 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.838 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0031 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1428
      Log Koc:  3.155 

 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: 0.30 (estimated)

 Volatilization from Water:
    Henry LC:  7.11E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.127E+009  hours   (4.695E+007 days)
    Half-Life from Model Lake : 1.229E+010  hours   (5.121E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       9.82e-006       9.66         1000       
   Water     45.1            900          1000       
   Soil      54.8            1.8e+003     1000       
   Sediment  0.0883          8.1e+003     0          
     Persistence Time: 990 hr

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