ChemSpider 2D Image | 1-[3-(4-Chlorophenyl)-7-methylpyrazolo[1,5-a]pyrimidin-6-yl]ethanone | C15H12ClN3O

1-[3-(4-Chlorophenyl)-7-methylpyrazolo[1,5-a]pyrimidin-6-yl]ethanone

  • Molecular FormulaC15H12ClN3O
  • Average mass285.728 Da
  • Monoisotopic mass285.066895 Da
  • ChemSpider ID920907

More details:

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

1-[3-(4-Chlorophenyl)-7-methylpyrazolo[1,5-a]pyrimidin-6-yl]ethanone [ACD/IUPAC Name]
1-[3-(4-Chloro-phenyl)-7-methyl-pyrazolo[1,5-a]pyrimidin-6-yl]-ethanone
1-[3-(4-Chlorophényl)-7-méthylpyrazolo[1,5-a]pyrimidin-6-yl]éthanone [French] [ACD/IUPAC Name]
1-[3-(4-Chlorphenyl)-7-methylpyrazolo[1,5-a]pyrimidin-6-yl]ethanon [German] [ACD/IUPAC Name]
Ethanone, 1-[3-(4-chlorophenyl)-7-methylpyrazolo[1,5-a]pyrimidin-6-yl]- [ACD/Index Name]
509113-63-7 [RN]
6-acetyl-3-(4-chlorophenyl)-7-methyl-8-hydropyrazolo[1,5-a]pyrimidine

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

BAS 05427521 [DBID]
MLS000528735 [DBID]
SMR000121210 [DBID]
ZINC00794229 [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: 1.663
    Molar Refractivity: 79.2±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.01
    ACD/LogD (pH 5.5): 2.72
    ACD/BCF (pH 5.5): 68.21
    ACD/KOC (pH 5.5): 714.92
    ACD/LogD (pH 7.4): 2.72
    ACD/BCF (pH 7.4): 68.21
    ACD/KOC (pH 7.4): 714.92
    Polar Surface Area: 47 Å2
    Polarizability: 31.4±0.5 10-24cm3
    Surface Tension: 48.0±7.0 dyne/cm
    Molar Volume: 213.6±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) =  3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.83E-008  (Modified Grain method)
    Subcooled liquid VP: 1.89E-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):  19.64
       log Kow used: 3.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  592.02 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.246E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.37  (KowWin est)
  Log Kaw used:  -10.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.737
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4906
   Biowin2 (Non-Linear Model)     :   0.0502
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2638  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1794  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0772
   Biowin6 (MITI Non-Linear Model):   0.0169
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9820
 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):  0.000252 Pa (1.89E-006 mm Hg)
  Log Koa (Koawin est  ): 13.737
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0119 
       Octanol/air (Koa) model:  13.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.301 
       Mackay model           :  0.488 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.0608 E-12 cm3/molecule-sec
      Half-Life =     0.289 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.463 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.394 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  344.5
      Log Koc:  2.537 

 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 = 1.055 (BCF = 11.36)
       log Kow used: 3.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.426E+008  hours   (3.927E+007 days)
    Half-Life from Model Lake : 1.028E+010  hours   (4.284E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              10.40  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.23  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       1.23e-005       6.93         1000       
   Water     11.8            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.631           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

    Click to predict properties on the Chemicalize site


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