ChemSpider 2D Image | 1-[2-(2-Chlorophenyl)-5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone | C15H13ClN4O

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

  • Molecular FormulaC15H13ClN4O
  • Average mass300.743 Da
  • Monoisotopic mass300.077789 Da
  • ChemSpider ID12210606

More details:

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

1-[2-(2-Chlorophenyl)-5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone [ACD/IUPAC Name]
1-[2-(2-Chlorophényl)-5,7-diméthyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]éthanone [French] [ACD/IUPAC Name]
1-[2-(2-Chlorphenyl)-5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanon [German] [ACD/IUPAC Name]
Ethanone, 1-[2-(2-chlorophenyl)-5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]- [ACD/Index Name]
1-[2-(2-chlorophenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
1-[2-(2-Chloro-phenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-ethanone
903430-31-9 [RN]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.679
    Molar Refractivity: 82.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.53
    ACD/LogD (pH 5.5): 2.92
    ACD/BCF (pH 5.5): 97.08
    ACD/KOC (pH 5.5): 920.46
    ACD/LogD (pH 7.4): 2.92
    ACD/BCF (pH 7.4): 97.08
    ACD/KOC (pH 7.4): 920.46
    Polar Surface Area: 60 Å2
    Polarizability: 32.5±0.5 10-24cm3
    Surface Tension: 48.7±7.0 dyne/cm
    Molar Volume: 217.5±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) =  3.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.49E-008  (Modified Grain method)
    Subcooled liquid VP: 7.18E-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):  27.49
       log Kow used: 3.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1353.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.80E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.145E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.10  (KowWin est)
  Log Kaw used:  -10.707  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.807
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5381
   Biowin2 (Non-Linear Model)     :   0.0707
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1558  (months      )
   Biowin4 (Primary Survey Model) :   3.0892  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0575
   Biowin6 (MITI Non-Linear Model):   0.0118
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1629
 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):  9.57E-005 Pa (7.18E-007 mm Hg)
  Log Koa (Koawin est  ): 13.807
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0313 
       Octanol/air (Koa) model:  15.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.531 
       Mackay model           :  0.715 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.1437 E-12 cm3/molecule-sec
      Half-Life =     3.402 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    40.829 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.623 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5254
      Log Koc:  3.720 

 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 = 0.845 (BCF = 7.003)
       log Kow used: 3.10 (estimated)

 Volatilization from Water:
    Henry LC:  4.8E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.115E+009  hours   (8.814E+007 days)
    Half-Life from Model Lake : 2.308E+010  hours   (9.615E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               6.64  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.50  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       6.11e-006       81.6         1000       
   Water     10.3            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  0.327           1.3e+004     0          
     Persistence Time: 2.72e+003 hr

    Click to predict properties on the Chemicalize site


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