ChemSpider 2D Image | 1-(5,7-Dimethyl-2-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone | C15H14N4O

1-(5,7-Dimethyl-2-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone

  • Molecular FormulaC15H14N4O
  • Average mass266.298 Da
  • Monoisotopic mass266.116760 Da
  • ChemSpider ID6022118

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

1-(5,7-Dimethyl-2-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanon [German] [ACD/IUPAC Name]
1-(5,7-Dimethyl-2-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone [ACD/IUPAC Name]
1-(5,7-Diméthyl-2-phényl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-(5,7-dimethyl-2-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)- [ACD/Index Name]
1-(5,7-dimethyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone
1-(5,7-Dimethyl-2-phenyl[1,2,4]triazolo-[1,5-a]pyrimidin-6-yl)ethanone
1-(5,7-Dimethyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-ethanone
895360-72-2 [RN]
AC1ORWQK
AGN-PC-0M2ZDA
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC05485846 [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: 1.667
    Molar Refractivity: 77.4±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.36
    ACD/LogD (pH 5.5): 2.38
    ACD/BCF (pH 5.5): 38.17
    ACD/KOC (pH 5.5): 471.86
    ACD/LogD (pH 7.4): 2.38
    ACD/BCF (pH 7.4): 38.17
    ACD/KOC (pH 7.4): 471.87
    Polar Surface Area: 60 Å2
    Polarizability: 30.7±0.5 10-24cm3
    Surface Tension: 47.2±7.0 dyne/cm
    Molar Volume: 208.2±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) =  2.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.42E-008  (Modified Grain method)
    Subcooled liquid VP: 2.07E-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):  154
       log Kow used: 2.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5897.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.48E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.233E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.45  (KowWin est)
  Log Kaw used:  -10.577  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.027
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8650
   Biowin2 (Non-Linear Model)     :   0.8491
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4605  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3091  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1620
   Biowin6 (MITI Non-Linear Model):   0.0433
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6379
 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):  0.000276 Pa (2.07E-006 mm Hg)
  Log Koa (Koawin est  ): 13.027
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0109 
       Octanol/air (Koa) model:  2.61 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.282 
       Mackay model           :  0.465 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.9713 E-12 cm3/molecule-sec
      Half-Life =     1.791 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.495 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.374 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3178
      Log Koc:  3.502 

 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 = 0.349 (BCF = 2.234)
       log Kow used: 2.45 (estimated)

 Volatilization from Water:
    Henry LC:  6.48E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.474E+009  hours   (6.143E+007 days)
    Half-Life from Model Lake : 1.608E+010  hours   (6.702E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.96  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.86  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       8.23e-006       43           1000       
   Water     16.5            900          1000       
   Soil      83.3            1.8e+003     1000       
   Sediment  0.124           8.1e+003     0          
     Persistence Time: 1.63e+003 hr

    Click to predict properties on the Chemicalize site


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