Found 288 results

Search term: MF = 'C_{21}H_{14}N_{4}O_{2}'
ChemSpider 2D Image | 6-(2-Furyl)-1,5-diphenyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one | C21H14N4O2

6-(2-Furyl)-1,5-diphenyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

  • Molecular FormulaC21H14N4O2
  • Average mass354.362 Da
  • Monoisotopic mass354.111664 Da
  • ChemSpider ID1129552

More details:

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

4H-Pyrazolo[3,4-d]pyrimidin-4-one, 6-(2-furanyl)-1,5-dihydro-1,5-diphenyl- [ACD/Index Name]
6-(2-Furyl)-1,5-diphenyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-on [German] [ACD/IUPAC Name]
6-(2-Furyl)-1,5-diphenyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one [ACD/IUPAC Name]
6-(2-Furyl)-1,5-diphényl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one [French] [ACD/IUPAC Name]

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

ChemDiv2_003596 [DBID]
MLS000111767 [DBID]
SMR000107687 [DBID]
ZINC01185063 [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: 553.0±48.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.4±3.0 kJ/mol
Flash Point: 288.3±29.6 °C
Index of Refraction: 1.712
Molar Refractivity: 102.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.04
ACD/LogD (pH 5.5): 2.87
ACD/BCF (pH 5.5): 89.69
ACD/KOC (pH 5.5): 869.71
ACD/LogD (pH 7.4): 2.87
ACD/BCF (pH 7.4): 89.69
ACD/KOC (pH 7.4): 869.71
Polar Surface Area: 64 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 57.6±7.0 dyne/cm
Molar Volume: 262.7±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) =  4.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-011  (Modified Grain method)
    Subcooled liquid VP: 2.24E-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):  1.515
       log Kow used: 4.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5803 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.77E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.032E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.20  (KowWin est)
  Log Kaw used:  -13.812  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.012
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0452
   Biowin2 (Non-Linear Model)     :   0.9862
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4059  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5517  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1004
   Biowin6 (MITI Non-Linear Model):   0.0058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6314
 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):  2.99E-007 Pa (2.24E-009 mm Hg)
  Log Koa (Koawin est  ): 18.012
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10 
       Octanol/air (Koa) model:  2.52E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.6763 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.055 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.396E+004
      Log Koc:  4.643 

 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 = 2.533 (BCF = 340.9)
       log Kow used: 4.20 (estimated)

 Volatilization from Water:
    Henry LC:  3.77E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.923E+012  hours   (1.218E+011 days)
    Half-Life from Model Lake : 3.189E+013  hours   (1.329E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              39.94  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    39.54  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       1.63e-006       2.11         1000       
   Water     10.6            900          1000       
   Soil      85.4            1.8e+003     1000       
   Sediment  4               8.1e+003     0          
     Persistence Time: 1.92e+003 hr

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