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Search term: aurachin C (Found by approved synonym)
ChemSpider 2D Image | Aurachin C | C25H33NO2

Aurachin C

  • Molecular FormulaC25H33NO2
  • Average mass379.535 Da
  • Monoisotopic mass379.251129 Da
  • ChemSpider ID4943600

  • Double-bond stereo - Double-bond stereo

More details:

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

108354-14-9 [RN]
1-Hydroxy-2-methyl-3-[(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl]-4(1H)-chinolinon [German] [ACD/IUPAC Name]
1-Hydroxy-2-méthyl-3-[(2E,6E)-3,7,11-triméthyl-2,6,10-dodécatrién-1-yl]-4(1H)-quinoléinone [French] [ACD/IUPAC Name]
1-Hydroxy-2-methyl-3-[(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl]-4(1H)-quinolinone [ACD/IUPAC Name]
4(1H)-Quinolinone, 1-hydroxy-2-methyl-3-(3,7,11-trimethyl-2,6,10-dodecatrienyl)-
4(1H)-Quinolinone, 1-hydroxy-2-methyl-3-[(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl]- [ACD/Index Name]
Aurachin C
1-hydroxy-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]quinolin-4(1H)-one
4(1H)-Quinolinone,1-hydroxy-2-methyl-3-[(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl]-
Aurachin-C
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 511.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.4±3.0 kJ/mol
Flash Point: 263.1±30.1 °C
Index of Refraction: 1.560
Molar Refractivity: 117.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 8.24
ACD/LogD (pH 5.5): 6.60
ACD/BCF (pH 5.5): 48317.61
ACD/KOC (pH 5.5): 59308.84
ACD/LogD (pH 7.4): 4.91
ACD/BCF (pH 7.4): 974.65
ACD/KOC (pH 7.4): 1196.36
Polar Surface Area: 41 Å2
Polarizability: 46.5±0.5 10-24cm3
Surface Tension: 40.4±3.0 dyne/cm
Molar Volume: 362.5±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) =  8.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4E-014  (Modified Grain method)
    Subcooled liquid VP: 6.7E-012 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):  0.0001395
       log Kow used: 8.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0081902 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 :   7.56E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.432E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.74  (KowWin est)
  Log Kaw used:  -6.510  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.250
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5737
   Biowin2 (Non-Linear Model)     :   0.0555
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3379  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2779  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0013
   Biowin6 (MITI Non-Linear Model):   0.0083
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4260
 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):  8.93E-010 Pa (6.7E-012 mm Hg)
  Log Koa (Koawin est  ): 15.250
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.36E+003 
       Octanol/air (Koa) model:  437 
   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 = 301.3281 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.557 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   136.393753 E-17 cm3/molecule-sec
      Half-Life =     0.008 Days (at 7E11 mol/cm3)
      Half-Life =     12.099 Min
   Reaction With Nitrate Radicals May Be Important!
   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    :  3.55E+005
      Log Koc:  5.550 

 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 = 1.580 (BCF = 38.03)
       log Kow used: 8.74 (estimated)

 Volatilization from Water:
    Henry LC:  7.56E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.509E+005  hours   (6287 days)
    Half-Life from Model Lake : 1.646E+006  hours   (6.859E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00251         0.163        1000       
   Water     1.91            900          1000       
   Soil      28.1            1.8e+003     1000       
   Sediment  70              8.1e+003     0          
     Persistence Time: 3.1e+003 hr

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