Found 84 results

Search term: MF = 'C_{29}H_{20}N_{2}O_{3}'
ChemSpider 2D Image | 9H-Fluoren-9-yl 3-benzyl-4-oxo-3,4-dihydro-1-phthalazinecarboxylate | C29H20N2O3

9H-Fluoren-9-yl 3-benzyl-4-oxo-3,4-dihydro-1-phthalazinecarboxylate

  • Molecular FormulaC29H20N2O3
  • Average mass444.481 Da
  • Monoisotopic mass444.147400 Da
  • ChemSpider ID1585543

More details:

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

1-Phthalazinecarboxylic acid, 3,4-dihydro-4-oxo-3-(phenylmethyl)-, 9H-fluoren-9-yl ester [ACD/Index Name]
3-Benzyl-4-oxo-3,4-dihydro-1-phtalazinecarboxylate de 9H-fluorén-9-yle [French] [ACD/IUPAC Name]
9H-Fluoren-9-yl 3-benzyl-4-oxo-3,4-dihydro-1-phthalazinecarboxylate [ACD/IUPAC Name]
9H-Fluoren-9-yl-3-benzyl-4-oxo-3,4-dihydro-1-phthalazincarboxylat [German] [ACD/IUPAC Name]
9H-FLUOREN-9-YL 3-BENZYL-4-OXOPHTHALAZINE-1-CARBOXYLATE

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

ZINC02651867 [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: 651.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.9±3.0 kJ/mol
Flash Point: 347.5±34.3 °C
Index of Refraction: 1.686
Molar Refractivity: 131.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.59
ACD/LogD (pH 5.5): 5.61
ACD/BCF (pH 5.5): 10892.41
ACD/KOC (pH 5.5): 26999.93
ACD/LogD (pH 7.4): 5.61
ACD/BCF (pH 7.4): 10892.41
ACD/KOC (pH 7.4): 26999.93
Polar Surface Area: 59 Å2
Polarizability: 51.9±0.5 10-24cm3
Surface Tension: 53.1±7.0 dyne/cm
Molar Volume: 344.4±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) =  6.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  634.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-014  (Modified Grain method)
    Subcooled liquid VP: 9.15E-012 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):  0.0003622
       log Kow used: 6.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00010864 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.15E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.567E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.49  (KowWin est)
  Log Kaw used:  -11.770  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.260
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8382
   Biowin2 (Non-Linear Model)     :   0.9293
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3791  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4403  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1922
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3704
 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):  1.22E-009 Pa (9.15E-012 mm Hg)
  Log Koa (Koawin est  ): 18.260
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.46E+003 
       Octanol/air (Koa) model:  4.47E+005 
   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 =  37.7295 E-12 cm3/molecule-sec
      Half-Life =     0.283 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.402 Hrs
   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    :  7.443E+006
      Log Koc:  6.872 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.531E-004  L/mol-sec
  Kb Half-Life at pH 8:      25.745  years  
  Kb Half-Life at pH 7:     257.449  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.294 (BCF = 1.969e+004)
       log Kow used: 6.49 (estimated)

 Volatilization from Water:
    Henry LC:  4.15E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.974E+010  hours   (1.239E+009 days)
    Half-Life from Model Lake : 3.245E+011  hours   (1.352E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.42  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.65  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       0.0206          6.8          1000       
   Water     2.3             900          1000       
   Soil      40.8            1.8e+003     1000       
   Sediment  56.9            8.1e+003     0          
     Persistence Time: 3.56e+003 hr

Click to predict properties on the Chemicalize site


Advertisement