ChemSpider 2D Image | 2-[2-(1,4'-Bipiperidin-1'-yl)-2-oxoethyl]-6-(2-fluorobenzyl)-5,7-dimethyl-2,6-dihydro-1H-pyrrolo[3,4-d]pyridazin-1-one | C27H34FN5O2

2-[2-(1,4'-Bipiperidin-1'-yl)-2-oxoethyl]-6-(2-fluorobenzyl)-5,7-dimethyl-2,6-dihydro-1H-pyrrolo[3,4-d]pyridazin-1-one

  • Molecular FormulaC27H34FN5O2
  • Average mass479.590 Da
  • Monoisotopic mass479.269653 Da
  • ChemSpider ID20300226

More details:

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

1H-Pyrrolo[3,4-d]pyridazin-1-one, 2-(2-[1,4'-bipiperidin]-1'-yl-2-oxoethyl)-6-[(2-fluorophenyl)methyl]-2,6-dihydro-5,7-dimethyl- [ACD/Index Name]
2-[2-(1,4'-Bipiperidin-1'-yl)-2-oxoethyl]-6-(2-fluorbenzyl)-5,7-dimethyl-2,6-dihydro-1H-pyrrolo[3,4-d]pyridazin-1-on [German] [ACD/IUPAC Name]
2-[2-(1,4'-Bipiperidin-1'-yl)-2-oxoethyl]-6-(2-fluorobenzyl)-5,7-dimethyl-2,6-dihydro-1H-pyrrolo[3,4-d]pyridazin-1-one [ACD/IUPAC Name]
2-[2-(1,4'-Bipipéridin-1'-yl)-2-oxoéthyl]-6-(2-fluorobenzyl)-5,7-diméthyl-2,6-dihydro-1H-pyrrolo[3,4-d]pyridazin-1-one [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 670.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 98.5±3.0 kJ/mol
Flash Point: 359.4±34.3 °C
Index of Refraction: 1.651
Molar Refractivity: 134.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.33
ACD/LogD (pH 5.5): 0.80
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.03
ACD/LogD (pH 7.4): 2.23
ACD/BCF (pH 7.4): 12.80
ACD/KOC (pH 7.4): 81.37
Polar Surface Area: 61 Å2
Polarizability: 53.2±0.5 10-24cm3
Surface Tension: 49.5±7.0 dyne/cm
Molar Volume: 367.8±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) =  4.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  636.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-014  (Modified Grain method)
    Subcooled liquid VP: 8.21E-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):  0.2498
       log Kow used: 4.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.208 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.40E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.511E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.20  (KowWin est)
  Log Kaw used:  -14.008  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.208
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1765
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2737  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9496  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3658
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9208
 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):  1.09E-009 Pa (8.21E-012 mm Hg)
  Log Koa (Koawin est  ): 18.208
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.74E+003 
       Octanol/air (Koa) model:  3.96E+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 = 367.1674 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.974 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  7.445E+006
      Log Koc:  6.872 

 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 = 2.535 (BCF = 342.6)
       log Kow used: 4.20 (estimated)

 Volatilization from Water:
    Henry LC:  2.4E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.342E+012  hours   (2.226E+011 days)
    Half-Life from Model Lake : 5.828E+013  hours   (2.428E+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       8.28e-005       0.699        1000       
   Water     3.89            4.32e+003    1000       
   Soil      93.3            8.64e+003    1000       
   Sediment  2.81            3.89e+004    0          
     Persistence Time: 8.21e+003 hr

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