ChemSpider 2D Image | 3-Chloro-2-methyl-7-(4-pyridinyl)pyrazolo[1,5-a]pyrimidine | C12H9ClN4

3-Chloro-2-methyl-7-(4-pyridinyl)pyrazolo[1,5-a]pyrimidine

  • Molecular FormulaC12H9ClN4
  • Average mass244.680 Da
  • Monoisotopic mass244.051575 Da
  • ChemSpider ID1214879

More details:

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

3-Chlor-2-methyl-7-(4-pyridinyl)pyrazolo[1,5-a]pyrimidin [German] [ACD/IUPAC Name]
3-Chloro-2-methyl-7-(4-pyridinyl)pyrazolo[1,5-a]pyrimidine [ACD/IUPAC Name]
3-Chloro-2-méthyl-7-(4-pyridinyl)pyrazolo[1,5-a]pyrimidine [French] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidine, 3-chloro-2-methyl-7-(4-pyridinyl)- [ACD/Index Name]
4-{3-chloro-2-methylpyrazolo[1,5-a]pyrimidin-7-yl}pyridine
439097-29-7 [RN]
MFCD03012272 [MDL number]

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

ZINC01384294 [DBID]

    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: 1.708
    Molar Refractivity: 67.7±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.50
    ACD/LogD (pH 5.5): 2.04
    ACD/BCF (pH 5.5): 21.04
    ACD/KOC (pH 5.5): 308.03
    ACD/LogD (pH 7.4): 2.04
    ACD/BCF (pH 7.4): 21.04
    ACD/KOC (pH 7.4): 308.04
    Polar Surface Area: 43 Å2
    Polarizability: 26.9±0.5 10-24cm3
    Surface Tension: 52.8±7.0 dyne/cm
    Molar Volume: 173.6±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) =  2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.67E-007  (Modified Grain method)
    Subcooled liquid VP: 1.83E-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):  184.9
       log Kow used: 2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  367.98 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.56E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.336E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (KowWin est)
  Log Kaw used:  -10.510  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.010
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3487
   Biowin2 (Non-Linear Model)     :   0.0281
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1628  (months      )
   Biowin4 (Primary Survey Model) :   3.2421  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0477
   Biowin6 (MITI Non-Linear Model):   0.0149
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1305
 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):  0.00244 Pa (1.83E-005 mm Hg)
  Log Koa (Koawin est  ): 13.010
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00123 
       Octanol/air (Koa) model:  2.51 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0425 
       Mackay model           :  0.0896 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.2937 E-12 cm3/molecule-sec
      Half-Life =     0.321 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.855 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.066 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1234
      Log Koc:  3.091 

 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 = 1.226 (BCF = 16.84)
       log Kow used: 2.50 (estimated)

 Volatilization from Water:
    Henry LC:  7.56E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.211E+009  hours   (5.048E+007 days)
    Half-Life from Model Lake : 1.322E+010  hours   (5.507E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.10  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.99  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       4.6e-006        7.71         1000       
   Water     14.7            1.44e+003    1000       
   Soil      85.2            2.88e+003    1000       
   Sediment  0.126           1.3e+004     0          
     Persistence Time: 2.37e+003 hr

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