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ChemSpider 2D Image | 2-Dodecyl-1-hydroxy-4(1H)-quinolinone | C21H31NO2

2-Dodecyl-1-hydroxy-4(1H)-quinolinone

  • Molecular FormulaC21H31NO2
  • Average mass329.476 Da
  • Monoisotopic mass329.235474 Da
  • ChemSpider ID521897

More details:






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

2-Dodecyl-1-hydroxy-4(1H)-chinolinon [German] [ACD/IUPAC Name]
2-Dodécyl-1-hydroxy-4(1H)-quinoléinone [French] [ACD/IUPAC Name]
2-Dodecyl-1-hydroxy-4(1H)-quinolinone [ACD/IUPAC Name]
2-dodecyl-1-hydroxyquinolin-4(1H)-one
4(1H)-Quinolinone, 2-dodecyl-1-hydroxy- [ACD/Index Name]
1-hydroxy-2-dodecyl-4-(1H)quinoline
1-hydroxy-2-dodecyl-4(1h)quinolone
2-Dodecylquinolin-4-ol, 1-oxide
CHEMBL224182

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

Density: 1.0±0.1 g/cm3
Boiling Point: 452.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.9±3.0 kJ/mol
Flash Point: 227.2±28.7 °C
Index of Refraction: 1.541
Molar Refractivity: 99.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 7.55
ACD/LogD (pH 5.5): 6.61
ACD/BCF (pH 5.5): 49385.31
ACD/KOC (pH 5.5): 61244.48
ACD/LogD (pH 7.4): 4.93
ACD/BCF (pH 7.4): 1031.31
ACD/KOC (pH 7.4): 1278.96
Polar Surface Area: 41 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 43.0±3.0 dyne/cm
Molar Volume: 314.7±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) =  7.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.99E-012  (Modified Grain method)
    Subcooled liquid VP: 1.83E-010 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):  0.005837
       log Kow used: 7.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.01266 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 :   1.84E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.478E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.20  (KowWin est)
  Log Kaw used:  -7.124  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.324
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7059
   Biowin2 (Non-Linear Model)     :   0.4306
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7469  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6192  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4327
   Biowin6 (MITI Non-Linear Model):   0.2891
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1225
 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):  2.44E-008 Pa (1.83E-010 mm Hg)
  Log Koa (Koawin est  ): 14.324
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  123 
       Octanol/air (Koa) model:  51.8 
   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 =  44.7502 E-12 cm3/molecule-sec
      Half-Life =     0.239 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.868 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.187E+004
      Log Koc:  4.715 

 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 = 2.196 (BCF = 156.9)
       log Kow used: 7.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.84E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.776E+005  hours   (2.407E+004 days)
    Half-Life from Model Lake : 6.301E+006  hours   (2.625E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.92  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.14  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       0.055           4.64         1000       
   Water     1.99            900          1000       
   Soil      31              1.8e+003     1000       
   Sediment  67              8.1e+003     0          
     Persistence Time: 3.2e+003 hr




                    

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