ChemSpider 2D Image | MFCD00634813 | C21H30N2O3

MFCD00634813

  • Molecular FormulaC21H30N2O3
  • Average mass358.474 Da
  • Monoisotopic mass358.225647 Da
  • ChemSpider ID2350648

More details:

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

184536-32-1 [RN]
dodecanamide, N-(1,2-dihydro-4-hydroxy-2-oxo-3-quinolinyl)-
Dodecanamide, N-(1,4-dihydro-2-hydroxy-4-oxo-3-quinolinyl)- [ACD/Index Name]
MFCD00634813
N-(2-Hydroxy-4-oxo-1,4-dihydro-3-chinolinyl)dodecanamid [German] [ACD/IUPAC Name]
N-(2-Hydroxy-4-oxo-1,4-dihydro-3-quinoléinyl)dodécanamide [French] [ACD/IUPAC Name]
N-(2-Hydroxy-4-oxo-1,4-dihydro-3-quinolinyl)dodecanamide [ACD/IUPAC Name]
N-(4-HYDROXY-2-OXO-1,2-DIHYDRO-3-QUINOLINYL)DODECANAMIDE
N-(4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl)dodecanamide
Dodecanoic acid (4-hydroxy-2-oxo-1,2-dihydro-quinolin-3-yl)-amide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00219329 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 518.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 83.3±3.0 kJ/mol
    Flash Point: 267.4±30.1 °C
    Index of Refraction: 1.564
    Molar Refractivity: 102.7±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 6.33
    ACD/LogD (pH 5.5): 5.18
    ACD/BCF (pH 5.5): 3708.03
    ACD/KOC (pH 5.5): 8558.33
    ACD/LogD (pH 7.4): 3.44
    ACD/BCF (pH 7.4): 67.55
    ACD/KOC (pH 7.4): 155.91
    Polar Surface Area: 78 Å2
    Polarizability: 40.7±0.5 10-24cm3
    Surface Tension: 49.5±5.0 dyne/cm
    Molar Volume: 315.7±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) =  4.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  577.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.71E-015  (Modified Grain method)
    Subcooled liquid VP: 7.34E-013 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):  0.6388
       log Kow used: 4.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6749 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 :   1.91E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.001E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.61  (KowWin est)
  Log Kaw used:  -14.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.717
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8273
   Biowin2 (Non-Linear Model)     :   0.7705
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6536  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8039  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4209
   Biowin6 (MITI Non-Linear Model):   0.1778
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7879
 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):  9.79E-011 Pa (7.34E-013 mm Hg)
  Log Koa (Koawin est  ): 18.717
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.07E+004 
       Octanol/air (Koa) model:  1.28E+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 =  74.9361 E-12 cm3/molecule-sec
      Half-Life =     0.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.713 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 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    :  268.2
      Log Koc:  2.429 

 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 = 1.008 (BCF = 10.19)
       log Kow used: 4.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.91E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.804E+012  hours   (2.418E+011 days)
    Half-Life from Model Lake : 6.331E+013  hours   (2.638E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              61.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    61.10  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       0.00253         2.71         1000       
   Water     9.81            900          1000       
   Soil      80.7            1.8e+003     1000       
   Sediment  9.45            8.1e+003     0          
     Persistence Time: 2e+003 hr

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