ChemSpider 2D Image | 7-[5-(2,4-Dichlorophenyl)-2-furyl]-2-methylpyrazolo[1,5-a]pyrimidine | C17H11Cl2N3O

7-[5-(2,4-Dichlorophenyl)-2-furyl]-2-methylpyrazolo[1,5-a]pyrimidine

  • Molecular FormulaC17H11Cl2N3O
  • Average mass344.195 Da
  • Monoisotopic mass343.027924 Da
  • ChemSpider ID1214887

More details:

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

7-[5-(2,4-Dichlorophenyl)-2-furyl]-2-methylpyrazolo[1,5-a]pyrimidine [ACD/IUPAC Name]
7-[5-(2,4-Dichlorophényl)-2-furyl]-2-méthylpyrazolo[1,5-a]pyrimidine [French] [ACD/IUPAC Name]
7-[5-(2,4-Dichlorphenyl)-2-furyl]-2-methylpyrazolo[1,5-a]pyrimidin [German] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidine, 7-[5-(2,4-dichlorophenyl)-2-furanyl]-2-methyl- [ACD/Index Name]
7-[5-(2,4-dichlorophenyl)furan-2-yl]-2-methylpyrazolo[1,5-a]pyrimidine
861209-74-7 [RN]
MFCD03305623 [MDL number]

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

ZINC01384303 [DBID]

    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: 1.697
    Molar Refractivity: 91.2±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.96
    ACD/LogD (pH 5.5): 5.17
    ACD/BCF (pH 5.5): 5013.56
    ACD/KOC (pH 5.5): 15493.66
    ACD/LogD (pH 7.4): 5.17
    ACD/BCF (pH 7.4): 5013.68
    ACD/KOC (pH 7.4): 15494.05
    Polar Surface Area: 43 Å2
    Polarizability: 36.1±0.5 10-24cm3
    Surface Tension: 51.7±7.0 dyne/cm
    Molar Volume: 236.7±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) =  5.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-009  (Modified Grain method)
    Subcooled liquid VP: 1.03E-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):  0.1436
       log Kow used: 5.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0018 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.28E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.384E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.47  (KowWin est)
  Log Kaw used:  -8.873  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.343
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2735
   Biowin2 (Non-Linear Model)     :   0.0048
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9505  (months      )
   Biowin4 (Primary Survey Model) :   2.9519  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1923
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1037
 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):  1.37E-005 Pa (1.03E-007 mm Hg)
  Log Koa (Koawin est  ): 14.343
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.218 
       Octanol/air (Koa) model:  54.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.888 
       Mackay model           :  0.946 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.2266 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.256 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.917 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.009E+004
      Log Koc:  4.603 

 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 = 3.511 (BCF = 3240)
       log Kow used: 5.47 (estimated)

 Volatilization from Water:
    Henry LC:  3.28E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.312E+007  hours   (1.38E+006 days)
    Half-Life from Model Lake : 3.613E+008  hours   (1.505E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              87.89  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.15  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       0.00127         2.51         1000       
   Water     4.22            1.44e+003    1000       
   Soil      61.6            2.88e+003    1000       
   Sediment  34.1            1.3e+004     0          
     Persistence Time: 4.17e+003 hr

    Click to predict properties on the Chemicalize site


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