ChemSpider 2D Image | 1-Nonyl-2,4-dioxo-1,2,3,4-tetrahydro-3-quinolinecarboxylic acid | C19H25NO4

1-Nonyl-2,4-dioxo-1,2,3,4-tetrahydro-3-quinolinecarboxylic acid

  • Molecular FormulaC19H25NO4
  • Average mass331.406 Da
  • Monoisotopic mass331.178345 Da
  • ChemSpider ID517254

More details:






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

1-Nonyl-2,4-dioxo-1,2,3,4-tetrahydro-3-chinolincarbonsäure [German] [ACD/IUPAC Name]
1-Nonyl-2,4-dioxo-1,2,3,4-tetrahydro-3-quinolinecarboxylic acid [ACD/IUPAC Name]
1-Nonyl-2,4-dioxo-1,2,3,4-tetrahydroquinoline-3-carboxylic acid
3-Quinolinecarboxylic acid, 1,2,3,4-tetrahydro-1-nonyl-2,4-dioxo- [ACD/Index Name]
Acide 1-nonyl-2,4-dioxo-1,2,3,4-tétrahydro-3-quinoléinecarboxylique [French] [ACD/IUPAC Name]
161804-15-5 [RN]
1-Nonyl-2,4(1H,3H)-dioxo-3-quinolinecarboxylic acid
1-nonyl-2,4-dioxoquinoline-3-carboxylic acid
C19H25NO4

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

Density: 1.2±0.1 g/cm3
Boiling Point: 574.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.5±3.0 kJ/mol
Flash Point: 301.2±30.1 °C
Index of Refraction: 1.544
Molar Refractivity: 90.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.79
ACD/LogD (pH 5.5): 2.16
ACD/BCF (pH 5.5): 6.55
ACD/KOC (pH 5.5): 26.10
ACD/LogD (pH 7.4): 2.14
ACD/BCF (pH 7.4): 6.26
ACD/KOC (pH 7.4): 24.95
Polar Surface Area: 75 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 47.5±3.0 dyne/cm
Molar Volume: 285.7±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) =  4.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.22E-011  (Modified Grain method)
    Subcooled liquid VP: 1.11E-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):  2.581
       log Kow used: 4.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  126.23 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.49E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.558E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.09  (KowWin est)
  Log Kaw used:  -12.649  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.739
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9879
   Biowin2 (Non-Linear Model)     :   0.9538
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0530  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2074  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5928
   Biowin6 (MITI Non-Linear Model):   0.4058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4686
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.48E-006 Pa (1.11E-008 mm Hg)
  Log Koa (Koawin est  ): 16.739
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03 
       Octanol/air (Koa) model:  1.35E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.1618 E-12 cm3/molecule-sec
      Half-Life =     0.394 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.725 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  116.5
      Log Koc:  2.067 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.09 (estimated)

 Volatilization from Water:
    Henry LC:  5.49E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.941E+011  hours   (8.089E+009 days)
    Half-Life from Model Lake : 2.118E+012  hours   (8.825E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              34.34  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.98  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       1.09e-005       9.45         1000       
   Water     15.5            360          1000       
   Soil      82.1            720          1000       
   Sediment  2.41            3.24e+003    0          
     Persistence Time: 800 hr




                    

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