Found 150 results

Search term: MF = 'C_{25}H_{17}N_{5}O_{2}'
ChemSpider 2D Image | 3-Methyl-9-(2-naphthyl)-1-phenyl-1H-pyrazolo[4',3':5,6]pyrido[2,3-d]pyrimidine-5,7(6H,9H)-dione | C25H17N5O2

3-Methyl-9-(2-naphthyl)-1-phenyl-1H-pyrazolo[4',3':5,6]pyrido[2,3-d]pyrimidine-5,7(6H,9H)-dione

  • Molecular FormulaC25H17N5O2
  • Average mass419.435 Da
  • Monoisotopic mass419.138214 Da
  • ChemSpider ID1448148

More details:

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

1H-Pyrazolo[4',3':5,6]pyrido[2,3-d]pyrimidine-5,7(6H,9H)-dione, 3-methyl-9-(2-naphthalenyl)-1-phenyl- [ACD/Index Name]
3-Methyl-9-(2-naphthyl)-1-phenyl-1H-pyrazolo[4',3':5,6]pyrido[2,3-d]pyrimidin-5,7(6H,9H)-dion [German] [ACD/IUPAC Name]
3-Methyl-9-(2-naphthyl)-1-phenyl-1H-pyrazolo[4',3':5,6]pyrido[2,3-d]pyrimidine-5,7(6H,9H)-dione [ACD/IUPAC Name]
3-Méthyl-9-(2-naphtyl)-1-phényl-1H-pyrazolo[4',3':5,6]pyrido[2,3-d]pyrimidine-5,7(6H,9H)-dione [French] [ACD/IUPAC Name]
5H-pyrazolo[4',3':5,6]pyrido[2,3-d]pyrimidin-5-one, 1,9-dihydro-7-hydroxy-3-methyl-9-(2-naphthalenyl)-1-phenyl-
7-Hydroxy-3-methyl-9-(2-naphthyl)-1-phenyl-1,9-dihydro-5H-pyrazolo[4',3':5,6]pyrido[2,3-d]pyrimidin-5-one
3-Methyl-9-naphthalen-2-yl-1-phenyl-1,9-dihydro-1,2,6,8,9-pentaaza-cyclopenta[b]naphthalene-5,7-dione
3-methyl-9-naphthalen-2-yl-1-phenylpyrazolo[1,2]pyrido[3,5-c]pyrimidine-5,7-dione
799828-43-6 [RN]
7-hydroxy-3-methyl-9-(naphthalen-2-yl)-1-phenyl-1,9-dihydro-5H-pyrazolo[4',3':5,6]pyrido[2,3-d]pyrimidin-5-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0092561 [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: 1.764
    Molar Refractivity: 121.1±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.07
    ACD/LogD (pH 5.5): 3.26
    ACD/BCF (pH 5.5): 174.06
    ACD/KOC (pH 5.5): 1362.87
    ACD/LogD (pH 7.4): 2.40
    ACD/BCF (pH 7.4): 24.02
    ACD/KOC (pH 7.4): 188.07
    Polar Surface Area: 80 Å2
    Polarizability: 48.0±0.5 10-24cm3
    Surface Tension: 62.0±7.0 dyne/cm
    Molar Volume: 293.0±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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  733.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  321.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.45E-018  (Modified Grain method)
    Subcooled liquid VP: 2.09E-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):  0.4886
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.004305 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.02E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.067E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -16.908  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.208
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7306
   Biowin2 (Non-Linear Model)     :   0.3610
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2194  (months      )
   Biowin4 (Primary Survey Model) :   3.1789  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3894
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5362
 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):  2.79E-012 Pa (2.09E-014 mm Hg)
  Log Koa (Koawin est  ): 21.208
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08E+006 
       Octanol/air (Koa) model:  3.96E+008 
   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 = 270.9384 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.424 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   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    :  1.735E+006
      Log Koc:  6.239 

 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 = 2.615 (BCF = 411.7)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  3.02E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.971E+015  hours   (1.654E+014 days)
    Half-Life from Model Lake : 4.331E+016  hours   (1.805E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              45.27  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.83  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       0.000151        0.884        1000       
   Water     8.09            1.44e+003    1000       
   Soil      86.9            2.88e+003    1000       
   Sediment  4.99            1.3e+004     0          
     Persistence Time: 3e+003 hr

    Click to predict properties on the Chemicalize site


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