ChemSpider 2D Image | MFCD01455374 | C19H24N2O3

MFCD01455374

  • Molecular FormulaC19H24N2O3
  • Average mass328.405 Da
  • Monoisotopic mass328.178680 Da
  • ChemSpider ID571680

More details:






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

3-Quinolineacetamide, N-cyclooctyl-1,2-dihydro-4-hydroxy-2-oxo-
3-Quinolineacetamide, N-cyclooctyl-1,4-dihydro-2-hydroxy-4-oxo- [ACD/Index Name]
MFCD01455374
N-Cyclooctyl-2-(2-hydroxy-4-oxo-1,4-dihydro-3-chinolinyl)acetamid [German] [ACD/IUPAC Name]
N-Cyclooctyl-2-(2-hydroxy-4-oxo-1,4-dihydro-3-quinoléinyl)acétamide [French] [ACD/IUPAC Name]
N-Cyclooctyl-2-(2-hydroxy-4-oxo-1,4-dihydro-3-quinolinyl)acetamide [ACD/IUPAC Name]
N-cyclooctyl-2-(4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl)acetamide
N-CYCLOOCTYL-2-(4-HYDROXY-2-OXO-1,2-DIHYDRO-QUINOLIN-3-YL)-ACETAMIDE
300805-95-2 [RN]
N-cyclooctyl-2-(4-hydroxy-2-oxo-1,2-dihydro-3-quinolinyl)acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ChemDiv2_008553 [DBID]
MLS000078947 [DBID]
SMR000035319 [DBID]
ZINC00223435 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 558.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 88.4±3.0 kJ/mol
    Flash Point: 291.6±30.1 °C
    Index of Refraction: 1.605
    Molar Refractivity: 91.4±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.05
    ACD/LogD (pH 5.5): 3.26
    ACD/BCF (pH 5.5): 125.08
    ACD/KOC (pH 5.5): 735.96
    ACD/LogD (pH 7.4): 1.51
    ACD/BCF (pH 7.4): 2.23
    ACD/KOC (pH 7.4): 13.10
    Polar Surface Area: 78 Å2
    Polarizability: 36.2±0.5 10-24cm3
    Surface Tension: 56.1±5.0 dyne/cm
    Molar Volume: 265.1±5.0 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) =  2.68
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  561.84  (Adapted Stein & Brown method)
        Melting Pt (deg C):  241.48  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.05E-014  (Modified Grain method)
        Subcooled liquid VP: 2.31E-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):  43.07
           log Kow used: 2.68 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  313.35 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Vinyl/Allyl Ketones
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.35E-018  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.053E-016 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.68  (KowWin est)
      Log Kaw used:  -16.258  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  18.938
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7332
       Biowin2 (Non-Linear Model)     :   0.4488
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4217  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5782  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2157
       Biowin6 (MITI Non-Linear Model):   0.0464
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.4251
     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):  3.08E-010 Pa (2.31E-012 mm Hg)
      Log Koa (Koawin est  ): 18.938
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  9.74E+003 
           Octanol/air (Koa) model:  2.13E+006 
       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 =  90.2521 E-12 cm3/molecule-sec
          Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.422 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
          Half-Life =     0.084 Days (at 7E11 mol/cm3)
          Half-Life =      2.015 Hrs
       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    :  16.16
          Log Koc:  1.208 
    
     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 = 0.522 (BCF = 3.329)
           log Kow used: 2.68 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.35E-018 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 7.859E+014  hours   (3.275E+013 days)
        Half-Life from Model Lake : 8.574E+015  hours   (3.572E+014 days)
    
     Removal In Wastewater Treatment:
        Total removal:               3.73  percent
        Total biodegradation:        0.11  percent
        Total sludge adsorption:     3.62  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       6.68e-006       1.18         1000       
       Water     14.5            900          1000       
       Soil      85.3            1.8e+003     1000       
       Sediment  0.168           8.1e+003     0          
         Persistence Time: 1.71e+003 hr
    
    
    
    
                        

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