ChemSpider 2D Image | 3-[2-(1,4-Dioxa-8-azaspiro[4.5]dec-8-yl)-2-oxoethyl]-5-(2-fluorobenzyl)-3,5-dihydro-4H-pyridazino[4,5-b]indol-4-one | C26H25FN4O4

3-[2-(1,4-Dioxa-8-azaspiro[4.5]dec-8-yl)-2-oxoethyl]-5-(2-fluorobenzyl)-3,5-dihydro-4H-pyridazino[4,5-b]indol-4-one

  • Molecular FormulaC26H25FN4O4
  • Average mass476.500 Da
  • Monoisotopic mass476.185974 Da
  • ChemSpider ID2492526

More details:






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

3-[2-(1,4-Dioxa-8-azaspiro[4.5]dec-8-yl)-2-oxoethyl]-5-(2-fluorbenzyl)-3,5-dihydro-4H-pyridazino[4,5-b]indol-4-on [German] [ACD/IUPAC Name]
3-[2-(1,4-Dioxa-8-azaspiro[4.5]dec-8-yl)-2-oxoethyl]-5-(2-fluorobenzyl)-3,5-dihydro-4H-pyridazino[4,5-b]indol-4-one [ACD/IUPAC Name]
3-[2-(1,4-Dioxa-8-azaspiro[4.5]déc-8-yl)-2-oxoéthyl]-5-(2-fluorobenzyl)-3,5-dihydro-4H-pyridazino[4,5-b]indol-4-one [French] [ACD/IUPAC Name]
4H-Pyridazino[4,5-b]indol-4-one, 3-[2-(1,4-dioxa-8-azaspiro[4.5]dec-8-yl)-2-oxoethyl]-5-[(2-fluorophenyl)methyl]-3,5-dihydro- [ACD/Index Name]

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

MLS000093915 [DBID]
SMR000029529 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 733.9±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 107.1±3.0 kJ/mol
Flash Point: 397.7±35.7 °C
Index of Refraction: 1.689
Molar Refractivity: 126.9±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.50
ACD/LogD (pH 5.5): 2.71
ACD/BCF (pH 5.5): 67.74
ACD/KOC (pH 5.5): 711.46
ACD/LogD (pH 7.4): 2.71
ACD/BCF (pH 7.4): 67.75
ACD/KOC (pH 7.4): 711.46
Polar Surface Area: 76 Å2
Polarizability: 50.3±0.5 10-24cm3
Surface Tension: 57.7±7.0 dyne/cm
Molar Volume: 332.5±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) =  3.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  656.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.02E-015  (Modified Grain method)
    Subcooled liquid VP: 2.35E-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):  1.721
       log Kow used: 3.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.3188 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.100E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.24  (KowWin est)
  Log Kaw used:  -15.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.572
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9578
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4555  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2062  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3228
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0123
 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):  3.13E-010 Pa (2.35E-012 mm Hg)
  Log Koa (Koawin est  ): 18.572
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.57E+003 
       Octanol/air (Koa) model:  9.16E+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 = 226.4487 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.567 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    :  5.945E+004
      Log Koc:  4.774 

 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 = 1.797 (BCF = 62.66)
       log Kow used: 3.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.121E+014  hours   (4.671E+012 days)
    Half-Life from Model Lake : 1.223E+015  hours   (5.096E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               8.33  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.19  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       1.71e-005       1.13         1000       
   Water     5.61            4.32e+003    1000       
   Soil      94.1            8.64e+003    1000       
   Sediment  0.298           3.89e+004    0          
     Persistence Time: 7.1e+003 hr




                    

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