ChemSpider 2D Image | 5,7-Dimethyl-2-(3-pyridinyl)[1,2,4]triazolo[1,5-a]pyrimidine | C12H11N5

5,7-Dimethyl-2-(3-pyridinyl)[1,2,4]triazolo[1,5-a]pyrimidine

  • Molecular FormulaC12H11N5
  • Average mass225.249 Da
  • Monoisotopic mass225.101440 Da
  • ChemSpider ID814121

More details:

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

[1,2,4]Triazolo[1,5-a]pyrimidine, 5,7-dimethyl-2-(3-pyridinyl)- [ACD/Index Name]
5,7-Dimethyl-2-(3-pyridinyl)[1,2,4]triazolo[1,5-a]pyrimidin [German] [ACD/IUPAC Name]
5,7-Dimethyl-2-(3-pyridinyl)[1,2,4]triazolo[1,5-a]pyrimidine [ACD/IUPAC Name]
5,7-Diméthyl-2-(3-pyridinyl)[1,2,4]triazolo[1,5-a]pyrimidine [French] [ACD/IUPAC Name]
122484-37-1 [RN]
5,7-dimethyl-2-(3-pyridyl)-8-hydro-1,2,4-triazolo[1,5-a]pyrimidine
5,7-dimethyl-2-(pyridin-3-yl)[1,2,4]triazolo[1,5-a]pyrimidine
5,7-dimethyl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine

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

A3754/0159166 [DBID]
MLS000065986 [DBID]
SDCCGMLS-0028675.P002 [DBID]
SMR000079403 [DBID]
ZINC00528059 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.714
Molar Refractivity: 66.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.61
ACD/LogD (pH 5.5): 1.41
ACD/BCF (pH 5.5): 6.89
ACD/KOC (pH 5.5): 138.57
ACD/LogD (pH 7.4): 1.41
ACD/BCF (pH 7.4): 6.89
ACD/KOC (pH 7.4): 138.62
Polar Surface Area: 56 Å2
Polarizability: 26.2±0.5 10-24cm3
Surface Tension: 51.9±7.0 dyne/cm
Molar Volume: 168.2±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) =  1.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.58E-007  (Modified Grain method)
    Subcooled liquid VP: 2E-005 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):  1432
       log Kow used: 1.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3620.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.66E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.776E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.58  (KowWin est)
  Log Kaw used:  -10.720  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.300
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5951
   Biowin2 (Non-Linear Model)     :   0.3376
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3375  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3669  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1325
   Biowin6 (MITI Non-Linear Model):   0.0383
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2565
 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):  0.00267 Pa (2E-005 mm Hg)
  Log Koa (Koawin est  ): 12.300
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00113 
       Octanol/air (Koa) model:  0.49 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.039 
       Mackay model           :  0.0826 
       Octanol/air (Koa) model:  0.975 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.4799 E-12 cm3/molecule-sec
      Half-Life =     2.388 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.650 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0608 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.092E+004
      Log Koc:  4.038 

 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 = 0.520 (BCF = 3.31)
       log Kow used: 1.58 (estimated)

 Volatilization from Water:
    Henry LC:  4.66E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.886E+009  hours   (7.857E+007 days)
    Half-Life from Model Lake : 2.057E+010  hours   (8.571E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       5.47e-006       57.3         1000       
   Water     31.3            900          1000       
   Soil      68.6            1.8e+003     1000       
   Sediment  0.083           8.1e+003     0          
     Persistence Time: 1.22e+003 hr

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