ChemSpider 2D Image | MFCD00182029 | C22H33NO

MFCD00182029

  • Molecular FormulaC22H33NO
  • Average mass327.504 Da
  • Monoisotopic mass327.256226 Da
  • ChemSpider ID1372009

More details:

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

2(1H)-Quinolinone, 6-dodecyl-4-methyl- [ACD/Index Name]
6-Dodecyl-4-methyl-2(1H)-chinolinon [German] [ACD/IUPAC Name]
6-Dodécyl-4-méthyl-2(1H)-quinoléinone [French] [ACD/IUPAC Name]
6-Dodecyl-4-methyl-2(1H)-quinolinone [ACD/IUPAC Name]
6-dodecyl-4-methyl-2(1H)-quinolinone|6-DODECYL-4-METHYL-1H-QUINOLIN-2-ONE
MFCD00182029
202065-06-3 [RN]
6-dodecyl-4-methyl-1H-quinolin-2-one
6-dodecyl-4-methylhydroquinolin-2-one
6-dodecyl-4-methylquinolin-2(1H)-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-848/31997026 [DBID]
ZINC02066651 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 485.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.1±3.0 kJ/mol
    Flash Point: 300.0±13.7 °C
    Index of Refraction: 1.516
    Molar Refractivity: 102.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 8.15
    ACD/LogD (pH 5.5): 7.84
    ACD/BCF (pH 5.5): 532467.50
    ACD/KOC (pH 5.5): 436969.81
    ACD/LogD (pH 7.4): 7.84
    ACD/BCF (pH 7.4): 532449.94
    ACD/KOC (pH 7.4): 436955.41
    Polar Surface Area: 29 Å2
    Polarizability: 40.5±0.5 10-24cm3
    Surface Tension: 36.2±3.0 dyne/cm
    Molar Volume: 338.0±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) =  7.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.08E-010  (Modified Grain method)
    Subcooled liquid VP: 7.25E-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):  0.001786
       log Kow used: 7.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0007768 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.58E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.191E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.82  (KowWin est)
  Log Kaw used:  -5.977  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.797
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9649
   Biowin2 (Non-Linear Model)     :   0.9698
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6447  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7812  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3345
   Biowin6 (MITI Non-Linear Model):   0.1907
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4304
 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):  9.67E-006 Pa (7.25E-008 mm Hg)
  Log Koa (Koawin est  ): 13.797
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.31 
       Octanol/air (Koa) model:  15.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.918 
       Mackay model           :  0.961 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.5941 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.357 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): 0.94 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.81E+005
      Log Koc:  5.258 

 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 = 2.192 (BCF = 155.5)
       log Kow used: 7.82 (estimated)

 Volatilization from Water:
    Henry LC:  2.58E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.107E+004  hours   (1711 days)
    Half-Life from Model Lake : 4.482E+005  hours   (1.867E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.0165          1.16         1000       
   Water     1.92            900          1000       
   Soil      28.9            1.8e+003     1000       
   Sediment  69.1            8.1e+003     0          
     Persistence Time: 3.13e+003 hr

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