ChemSpider 2D Image | 3-(4-Methylphenyl)-3,4-dihydro-7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one | C11H9N5O

3-(4-Methylphenyl)-3,4-dihydro-7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one

  • Molecular FormulaC11H9N5O
  • Average mass227.222 Da
  • Monoisotopic mass227.080704 Da
  • ChemSpider ID10507733

More details:

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

3-(4-Methylphenyl)-3,4-dihydro-7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-on [German] [ACD/IUPAC Name]
3-(4-Methylphenyl)-3,4-dihydro-7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one [ACD/IUPAC Name]
3-(4-Méthylphényl)-3,4-dihydro-7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one [French] [ACD/IUPAC Name]
3-(4-methylphenyl)-3,6-dihydro-7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one
7H-1,2,3-Triazolo[4,5-d]pyrimidin-7-one, 3,6-dihydro-3-(4-methylphenyl)- [ACD/Index Name]
17466-02-3 [RN]
3-(4-methylphenyl)-3H,6H,7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one
3-(p-tolyl)-3,6-dihydro-7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one
3-(p-tolyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-ol
3-p-Tolyl-3,6-dihydro-[1,2,3]triazolo[4,5-d]pyrimidin-7-one
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.770
    Molar Refractivity: 62.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.89
    ACD/LogD (pH 5.5): 0.99
    ACD/BCF (pH 5.5): 3.34
    ACD/KOC (pH 5.5): 82.37
    ACD/LogD (pH 7.4): 0.85
    ACD/BCF (pH 7.4): 2.41
    ACD/KOC (pH 7.4): 59.44
    Polar Surface Area: 72 Å2
    Polarizability: 24.7±0.5 10-24cm3
    Surface Tension: 64.6±7.0 dyne/cm
    Molar Volume: 150.2±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) =  0.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-010  (Modified Grain method)
    Subcooled liquid VP: 1.27E-008 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):  1.236e+004
       log Kow used: 0.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8059e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.09E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.613E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.48  (KowWin est)
  Log Kaw used:  -13.777  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.257
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9042
   Biowin2 (Non-Linear Model)     :   0.9548
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5680  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6568  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2495
   Biowin6 (MITI Non-Linear Model):   0.0766
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4458
 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):  1.69E-006 Pa (1.27E-008 mm Hg)
  Log Koa (Koawin est  ): 14.257
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.77 
       Octanol/air (Koa) model:  44.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.8424 E-12 cm3/molecule-sec
      Half-Life =     0.599 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.194 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4876
      Log Koc:  3.688 

 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: 0.48 (estimated)

 Volatilization from Water:
    Henry LC:  4.09E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.158E+012  hours   (8.991E+010 days)
    Half-Life from Model Lake : 2.354E+013  hours   (9.808E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       5.69e-007       14.4         1000       
   Water     44.5            900          1000       
   Soil      55.4            1.8e+003     1000       
   Sediment  0.0879          8.1e+003     0          
     Persistence Time: 999 hr

    Click to predict properties on the Chemicalize site


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