ChemSpider 2D Image | Pseudomonas quinolone signal | C16H21NO2

Pseudomonas quinolone signal

  • Molecular FormulaC16H21NO2
  • Average mass259.343 Da
  • Monoisotopic mass259.157227 Da
  • ChemSpider ID2043848

More details:

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

108985-27-9 [RN]
2-Heptyl-3-hydroxy-4(1H)-chinolinon [German] [ACD/IUPAC Name]
2-Heptyl-3-hydroxy-4(1H)-quinoléinone [French] [ACD/IUPAC Name]
2-Heptyl-3-hydroxy-4(1H)-quinolinone [ACD/IUPAC Name]
2-heptyl-3-hydroxy-4(1H)-quinolone
2-heptyl-3-hydroxy-4-quinolone
2-heptyl-3-hydroxyl-4(1H)-quinolone
2-Heptyl-3-hydroxyquinolin-4(1H)-one
3,4-dihydroxy-2-heptylquinoline
4(1H)-Quinolinone, 2-heptyl-3-hydroxy- [ACD/Index Name]
More...

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

C11848 [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: 389.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 67.4±3.0 kJ/mol
Flash Point: 189.3±27.9 °C
Index of Refraction: 1.556
Molar Refractivity: 75.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.04
ACD/LogD (pH 5.5): 5.02
ACD/BCF (pH 5.5): 3853.10
ACD/KOC (pH 5.5): 12832.53
ACD/LogD (pH 7.4): 5.02
ACD/BCF (pH 7.4): 3845.02
ACD/KOC (pH 7.4): 12805.60
Polar Surface Area: 49 Å2
Polarizability: 30.0±0.5 10-24cm3
Surface Tension: 43.4±3.0 dyne/cm
Molar Volume: 235.2±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) =  3.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-009  (Modified Grain method)
    Subcooled liquid VP: 3.75E-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):  9.763
       log Kow used: 3.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1797 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.96E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.194E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.90  (KowWin est)
  Log Kaw used:  -5.917  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.817
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6643
   Biowin2 (Non-Linear Model)     :   0.4819
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9269  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7415  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3915
   Biowin6 (MITI Non-Linear Model):   0.2187
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3239
 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):  5E-006 Pa (3.75E-008 mm Hg)
  Log Koa (Koawin est  ): 9.817
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.6 
       Octanol/air (Koa) model:  0.00161 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.956 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  0.114 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.2437 E-12 cm3/molecule-sec
      Half-Life =     0.152 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.827 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  73.52
      Log Koc:  1.866 

 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 = 1.464 (BCF = 29.14)
       log Kow used: 3.90 (estimated)

 Volatilization from Water:
    Henry LC:  2.96E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.186E+004  hours   (1327 days)
    Half-Life from Model Lake : 3.477E+005  hours   (1.449E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              25.72  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.43  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       0.251           3.18         1000       
   Water     22.5            360          1000       
   Soil      75              720          1000       
   Sediment  2.31            3.24e+003    0          
     Persistence Time: 511 hr

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