ChemSpider 2D Image | 3-(4-Chlorophenyl)-7-hydroxy-6-(2-hydroxyethyl)-2-methylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid | C16H14ClN3O4

3-(4-Chlorophenyl)-7-hydroxy-6-(2-hydroxyethyl)-2-methylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid

  • Molecular FormulaC16H14ClN3O4
  • Average mass347.753 Da
  • Monoisotopic mass347.067291 Da
  • ChemSpider ID21351444

More details:

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

3-(4-Chlorophenyl)-7-hydroxy-6-(2-hydroxyethyl)-2-methylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid [ACD/IUPAC Name]
3-(4-Chlorphenyl)-7-hydroxy-6-(2-hydroxyethyl)-2-methylpyrazolo[1,5-a]pyrimidin-5-carbonsäure [German] [ACD/IUPAC Name]
Acide 3-(4-chlorophényl)-7-hydroxy-6-(2-hydroxyéthyl)-2-méthylpyrazolo[1,5-a]pyrimidine-5-carboxylique [French] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidine-5-carboxylic acid, 3-(4-chlorophenyl)-7-hydroxy-6-(2-hydroxyethyl)-2-methyl- [ACD/Index Name]
3-(4-Chloro-phenyl)-7-hydroxy-6-(2-hydroxy-ethyl)-2-methyl-pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
906771-92-4 [RN]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.706
    Molar Refractivity: 86.5±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.27
    ACD/LogD (pH 5.5): -1.96
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.56
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 108 Å2
    Polarizability: 34.3±0.5 10-24cm3
    Surface Tension: 62.5±7.0 dyne/cm
    Molar Volume: 222.4±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) =  3.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.45E-015  (Modified Grain method)
    Subcooled liquid VP: 1.92E-012 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):  15.2
       log Kow used: 3.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.653 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.48E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.544E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.07  (KowWin est)
  Log Kaw used:  -20.577  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.647
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9603
   Biowin2 (Non-Linear Model)     :   0.8400
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3786  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2205  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3541
   Biowin6 (MITI Non-Linear Model):   0.0628
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0636
 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):  2.56E-010 Pa (1.92E-012 mm Hg)
  Log Koa (Koawin est  ): 23.647
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17E+004 
       Octanol/air (Koa) model:  1.09E+011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.7533 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.099 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  31.84
      Log Koc:  1.503 

 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: 3.07 (estimated)

 Volatilization from Water:
    Henry LC:  6.48E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.685E+019  hours   (7.02E+017 days)
    Half-Life from Model Lake : 1.838E+020  hours   (7.659E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               6.33  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.20  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       3.7e-010        2.2          1000       
   Water     12.6            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  0.335           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement