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ChemSpider 2D Image | 1-{2-[(4-Methoxy-2-quinolinyl)carbonyl]-1-pyrazolidinyl}-1-propanone | C17H19N3O3

1-{2-[(4-Methoxy-2-quinolinyl)carbonyl]-1-pyrazolidinyl}-1-propanone

  • Molecular FormulaC17H19N3O3
  • Average mass313.351 Da
  • Monoisotopic mass313.142639 Da
  • ChemSpider ID4167322

More details:

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

1-{2-[(4-Methoxy-2-chinolinyl)carbonyl]-1-pyrazolidinyl}-1-propanon [German] [ACD/IUPAC Name]
1-{2-[(4-Méthoxy-2-quinoléinyl)carbonyl]-1-pyrazolidinyl}-1-propanone [French] [ACD/IUPAC Name]
1-{2-[(4-Methoxy-2-quinolinyl)carbonyl]-1-pyrazolidinyl}-1-propanone [ACD/IUPAC Name]
1-Propanone, 1-[2-[(4-methoxy-2-quinolinyl)carbonyl]-1-pyrazolidinyl]- [ACD/Index 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: 465.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.8±3.0 kJ/mol
Flash Point: 235.5±31.5 °C
Index of Refraction: 1.623
Molar Refractivity: 87.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.12
ACD/LogD (pH 5.5): 1.26
ACD/BCF (pH 5.5): 5.31
ACD/KOC (pH 5.5): 114.90
ACD/LogD (pH 7.4): 1.26
ACD/BCF (pH 7.4): 5.34
ACD/KOC (pH 7.4): 115.40
Polar Surface Area: 63 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 56.4±3.0 dyne/cm
Molar Volume: 247.0±3.0 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) =  1.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.33E-010  (Modified Grain method)
    Subcooled liquid VP: 6.75E-008 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):  607
       log Kow used: 1.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  56099 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.658E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.44  (KowWin est)
  Log Kaw used:  -13.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.698
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7303
   Biowin2 (Non-Linear Model)     :   0.6915
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4486  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4728  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1256
   Biowin6 (MITI Non-Linear Model):   0.0317
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0438
 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):  9E-006 Pa (6.75E-008 mm Hg)
  Log Koa (Koawin est  ): 14.698
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.333 
       Octanol/air (Koa) model:  122 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.923 
       Mackay model           :  0.964 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.2028 E-12 cm3/molecule-sec
      Half-Life =     0.175 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.097 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.944 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4468
      Log Koc:  3.650 

 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 = 0.407 (BCF = 2.552)
       log Kow used: 1.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.677E+011  hours   (3.199E+010 days)
    Half-Life from Model Lake : 8.375E+012  hours   (3.49E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       2.96e-007       4.2          1000       
   Water     34              900          1000       
   Soil      65.9            1.8e+003     1000       
   Sediment  0.0833          8.1e+003     0          
     Persistence Time: 1.17e+003 hr

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