ChemSpider 2D Image | 5-Methyl-6-(3-methylbutyl)[1,2,4]triazolo[1,5-a]pyrimidin-7(1H)-one | C11H16N4O

5-Methyl-6-(3-methylbutyl)[1,2,4]triazolo[1,5-a]pyrimidin-7(1H)-one

  • Molecular FormulaC11H16N4O
  • Average mass220.271 Da
  • Monoisotopic mass220.132416 Da
  • ChemSpider ID579680

More details:

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

[1,2,4]Triazolo[1,5-a]pyrimidin-7(1H)-one, 5-methyl-6-(3-methylbutyl)- [ACD/Index Name]
[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one, 5-methyl-6-(3-methylbutyl)-
5-Methyl-6-(3-methylbutyl)[1,2,4]triazolo[1,5-a]pyrimidin-7(1H)-on [German] [ACD/IUPAC Name]
5-Methyl-6-(3-methylbutyl)[1,2,4]triazolo[1,5-a]pyrimidin-7(1H)-one [ACD/IUPAC Name]
5-Méthyl-6-(3-méthylbutyl)[1,2,4]triazolo[1,5-a]pyrimidin-7(1H)-one [French] [ACD/IUPAC Name]
5-methyl-6-(3-methylbutyl)[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
5-methyl-6-(3-methylbutyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
5-methyl-6-(3-methylbutyl)-4,8-dihydro-1,2,4-triazolo[1,5-a]pyrimidin-7-one
5-Methyl-6-(3-methyl-butyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
726200-95-9 [RN]

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

A3951/0168286 [DBID]
MLS000084266 [DBID]
SMR000047503 [DBID]
ZINC02203669 [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: 308.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.9±3.0 kJ/mol
Flash Point: 140.4±23.2 °C
Index of Refraction: 1.633
Molar Refractivity: 61.6±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.58
ACD/LogD (pH 5.5): 0.57
ACD/BCF (pH 5.5): 1.16
ACD/KOC (pH 5.5): 26.28
ACD/LogD (pH 7.4): 1.15
ACD/BCF (pH 7.4): 4.36
ACD/KOC (pH 7.4): 98.78
Polar Surface Area: 57 Å2
Polarizability: 24.4±0.5 10-24cm3
Surface Tension: 44.9±7.0 dyne/cm
Molar Volume: 172.3±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) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-008  (Modified Grain method)
    Subcooled liquid VP: 6.04E-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):  460.8
       log Kow used: 2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37485 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.06E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.548E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -10.431  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.621
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6427
   Biowin2 (Non-Linear Model)     :   0.4702
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7124  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5299  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2543
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5229
 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):  8.05E-005 Pa (6.04E-007 mm Hg)
  Log Koa (Koawin est  ): 12.621
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0373 
       Octanol/air (Koa) model:  1.03 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.574 
       Mackay model           :  0.749 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.0655 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.177 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.661 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3988
      Log Koc:  3.601 

 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 = 0.988 (BCF = 9.722)
       log Kow used: 2.19 (estimated)

 Volatilization from Water:
    Henry LC:  9.06E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.591E+008  hours   (3.996E+007 days)
    Half-Life from Model Lake : 1.046E+010  hours   (4.36E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.46  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.37  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       2.32e-005       1.44         1000       
   Water     19.9            900          1000       
   Soil      80              1.8e+003     1000       
   Sediment  0.0982          8.1e+003     0          
     Persistence Time: 1.52e+003 hr

Click to predict properties on the Chemicalize site


Advertisement