ChemSpider 2D Image | 4-[4-(9H-Fluoren-9-yl)-1-piperazinyl]-1-phenyl-1H-pyrazolo[3,4-d]pyrimidine | C28H24N6

4-[4-(9H-Fluoren-9-yl)-1-piperazinyl]-1-phenyl-1H-pyrazolo[3,4-d]pyrimidine

  • Molecular FormulaC28H24N6
  • Average mass444.530 Da
  • Monoisotopic mass444.206238 Da
  • ChemSpider ID935942

More details:

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

1H-Pyrazolo[3,4-d]pyrimidine, 4-[4-(9H-fluoren-9-yl)-1-piperazinyl]-1-phenyl- [ACD/Index Name]
4-[4-(9H-Fluoren-9-yl)-1-piperazinyl]-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin [German] [ACD/IUPAC Name]
4-[4-(9H-Fluoren-9-yl)-1-piperazinyl]-1-phenyl-1H-pyrazolo[3,4-d]pyrimidine [ACD/IUPAC Name]
4-[4-(9H-Fluorén-9-yl)-1-pipérazinyl]-1-phényl-1H-pyrazolo[3,4-d]pyrimidine [French] [ACD/IUPAC Name]
4-[4-(9H-Fluoren-9-yl)-piperazin-1-yl]-1-phenyl-1H-pyrazolo[3,4-d]pyrimidine
4-(4-fluoren-9-ylpiperazinyl)-1-phenylpyrazolo[5,4-d]pyrimidine

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

BAS 00340780 [DBID]
BIM-0029084.P001 [DBID]
CBMicro_029028 [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: 602.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.6±3.0 kJ/mol
Flash Point: 318.0±31.5 °C
Index of Refraction: 1.753
Molar Refractivity: 134.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 5.00
ACD/LogD (pH 5.5): 4.22
ACD/BCF (pH 5.5): 803.73
ACD/KOC (pH 5.5): 3400.20
ACD/LogD (pH 7.4): 4.53
ACD/BCF (pH 7.4): 1639.86
ACD/KOC (pH 7.4): 6937.44
Polar Surface Area: 50 Å2
Polarizability: 53.4±0.5 10-24cm3
Surface Tension: 58.9±7.0 dyne/cm
Molar Volume: 329.8±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) =  5.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  631.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.99E-014  (Modified Grain method)
    Subcooled liquid VP: 1.1E-011 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):  0.06092
       log Kow used: 5.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.043 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.44E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.911E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.06  (KowWin est)
  Log Kaw used:  -18.517  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.577
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2535
   Biowin2 (Non-Linear Model)     :   0.0026
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7292  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6353  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5876
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9739
 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):  1.47E-009 Pa (1.1E-011 mm Hg)
  Log Koa (Koawin est  ): 23.577
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05E+003 
       Octanol/air (Koa) model:  9.27E+010 
   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 = 331.8228 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.209 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.119E+007
      Log Koc:  7.049 

 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 = 3.196 (BCF = 1570)
       log Kow used: 5.06 (estimated)

 Volatilization from Water:
    Henry LC:  7.44E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.659E+017  hours   (6.913E+015 days)
    Half-Life from Model Lake :  1.81E+018  hours   (7.542E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              79.52  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.83  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       1.64e-009       0.774        1000       
   Water     2.8             4.32e+003    1000       
   Soil      81.7            8.64e+003    1000       
   Sediment  15.5            3.89e+004    0          
     Persistence Time: 9.63e+003 hr

Click to predict properties on the Chemicalize site


Advertisement