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Search term: MF = 'C_{19}H_{13}N_{3}O_{2}'
ChemSpider 2D Image | 5,7-Diphenylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid | C19H13N3O2

5,7-Diphenylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid

  • Molecular FormulaC19H13N3O2
  • Average mass315.325 Da
  • Monoisotopic mass315.100769 Da
  • ChemSpider ID674876

More details:

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

299406-03-4 [RN]
5,7-DIPHENYL-PYRAZOLO(1,5-A)PYRIMIDINE-2-CARBOXYLIC ACID
5,7-Diphenylpyrazolo[1,5-a]pyrimidin-2-carbonsäure [German] [ACD/IUPAC Name]
5,7-Diphenylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid [ACD/IUPAC Name]
5646-98-0 [RN]
Acide 5,7-diphénylpyrazolo[1,5-a]pyrimidine-2-carboxylique [French] [ACD/IUPAC Name]
MFCD00292785 [MDL number]
Pyrazolo[1,5-a]pyrimidine-2-carboxylic acid, 5,7-diphenyl- [ACD/Index Name]
[5646-98-0] [RN]
5,7-diphenyl-8-hydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid
More...

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

AIDS351573 [DBID]
AIDS-351573 [DBID]
BAS 00398168 [DBID]
BIM-0026918.P001 [DBID]
CBMicro_027129 [DBID]
ChemDiv2_002899 [DBID]
EU-0060379 [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: 1.693
    Molar Refractivity: 91.7±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.95
    ACD/LogD (pH 5.5): 1.23
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.09
    ACD/LogD (pH 7.4): 1.23
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.09
    Polar Surface Area: 67 Å2
    Polarizability: 36.3±0.5 10-24cm3
    Surface Tension: 55.8±7.0 dyne/cm
    Molar Volume: 239.1±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) =  4.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.07E-011  (Modified Grain method)
    Subcooled liquid VP: 4.51E-009 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):  2.887
       log Kow used: 4.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.6991 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.412E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.14  (KowWin est)
  Log Kaw used:  -13.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.491
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0305
   Biowin2 (Non-Linear Model)     :   0.9896
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6342  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4103  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2496
   Biowin6 (MITI Non-Linear Model):   0.0635
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3929
 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):  6.01E-007 Pa (4.51E-009 mm Hg)
  Log Koa (Koawin est  ): 17.491
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.99 
       Octanol/air (Koa) model:  7.6E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.4948 E-12 cm3/molecule-sec
      Half-Life =     0.498 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.971 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1493
      Log Koc:  3.174 

 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: 4.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.538E+011  hours   (3.974E+010 days)
    Half-Life from Model Lake : 1.041E+013  hours   (4.336E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              36.84  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    36.46  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       2.3e-006        11.9         1000       
   Water     10.7            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  3.51            8.1e+003     0          
     Persistence Time: 1.91e+003 hr

    Click to predict properties on the Chemicalize site


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