ChemSpider 2D Image | N-(3-Hydroxyphenyl)-5,7-diphenylpyrazolo[1,5-a]pyrimidine-2-carboxamide | C25H18N4O2

N-(3-Hydroxyphenyl)-5,7-diphenylpyrazolo[1,5-a]pyrimidine-2-carboxamide

  • Molecular FormulaC25H18N4O2
  • Average mass406.436 Da
  • Monoisotopic mass406.142975 Da
  • ChemSpider ID900781

More details:

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

N-(3-Hydroxyphenyl)-5,7-diphenylpyrazolo[1,5-a]pyrimidin-2-carboxamid [German] [ACD/IUPAC Name]
N-(3-Hydroxyphenyl)-5,7-diphenylpyrazolo[1,5-a]pyrimidine-2-carboxamide [ACD/IUPAC Name]
N-(3-Hydroxyphényl)-5,7-diphénylpyrazolo[1,5-a]pyrimidine-2-carboxamide [French] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidine-2-carboxamide, N-(3-hydroxyphenyl)-5,7-diphenyl- [ACD/Index Name]
(5,7-diphenyl(8-hydropyrazolo[1,5-a]pyrimidin-2-yl))-N-(3-hydroxyphenyl)carboxamide
5,7-Diphenyl-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid (3-hydroxy-phenyl)-amide

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

AG-690/11571602 [DBID]
BAS 00615919 [DBID]
BIM-0027763.P001 [DBID]
CBMicro_027542 [DBID]
EU-0069165 [DBID]
MLS000548363 [DBID]
SMR000171598 [DBID]
ZINC00728191 [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: 1.695
Molar Refractivity: 119.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.33
ACD/LogD (pH 5.5): 4.18
ACD/BCF (pH 5.5): 884.86
ACD/KOC (pH 5.5): 4476.70
ACD/LogD (pH 7.4): 4.18
ACD/BCF (pH 7.4): 875.79
ACD/KOC (pH 7.4): 4430.78
Polar Surface Area: 80 Å2
Polarizability: 47.5±0.5 10-24cm3
Surface Tension: 55.4±7.0 dyne/cm
Molar Volume: 311.6±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) =  4.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  675.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.09E-017  (Modified Grain method)
    Subcooled liquid VP: 4.08E-014 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):  0.2309
       log Kow used: 4.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.016792 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.473E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.78  (KowWin est)
  Log Kaw used:  -19.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.061
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1362
   Biowin2 (Non-Linear Model)     :   0.9883
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3472  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5162  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1747
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7416
 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):  5.44E-012 Pa (4.08E-014 mm Hg)
  Log Koa (Koawin est  ): 24.061
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.51E+005 
       Octanol/air (Koa) model:  2.82E+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 = 227.8351 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.563 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    :  6.059E+004
      Log Koc:  4.782 

 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 = 2.981 (BCF = 957.5)
       log Kow used: 4.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.222E+017  hours   (3.842E+016 days)
    Half-Life from Model Lake : 1.006E+019  hours   (4.192E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              69.53  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.91  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       3.95e-007       1.13         1000       
   Water     9.1             900          1000       
   Soil      78.1            1.8e+003     1000       
   Sediment  12.8            8.1e+003     0          
     Persistence Time: 2.1e+003 hr

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