ChemSpider 2D Image | Aurachin D | C25H33NO

Aurachin D

  • Molecular FormulaC25H33NO
  • Average mass363.536 Da
  • Monoisotopic mass363.256226 Da
  • ChemSpider ID4816564

  • Double-bond stereo - Double-bond stereo

More details:

Featured data source
Natural Product Updates

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

108354-13-8 [RN]
2-Methyl-3-[(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl]-4(1H)-chinolinon [German] [ACD/IUPAC Name]
2-Méthyl-3-[(2E,6E)-3,7,11-triméthyl-2,6,10-dodécatrién-1-yl]-4(1H)-quinoléinone [French] [ACD/IUPAC Name]
2-Methyl-3-[(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl]-4(1H)-quinolinone [ACD/IUPAC Name]
2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-1,4-dihydroquinolin-4-one
4(1H)-Quinolinone, 2-methyl-3-[(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl]- [ACD/Index Name]
Aurachin D
4(1H)-Quinolinone, 2-methyl-3-(3,7,11-trimethyl-2,6,10-dodecatrienyl)-
4(1H)-Quinolinone,2-methyl-3-[(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl]-
Aurachin-D

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

C10641 [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: 492.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.9±3.0 kJ/mol
Flash Point: 130.2±28.9 °C
Index of Refraction: 1.536
Molar Refractivity: 115.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 9.61
ACD/LogD (pH 5.5): 8.34
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 818350.88
ACD/LogD (pH 7.4): 8.34
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 818713.94
Polar Surface Area: 29 Å2
Polarizability: 45.8±0.5 10-24cm3
Surface Tension: 34.7±3.0 dyne/cm
Molar Volume: 370.5±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) =  8.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.85E-009  (Modified Grain method)
    Subcooled liquid VP: 1.03E-007 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):  0.0001606
       log Kow used: 8.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0035433 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 :   4.04E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.510E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.79  (KowWin est)
  Log Kaw used:  -4.782  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.572
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3476
   Biowin2 (Non-Linear Model)     :   0.0108
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2383  (months      )
   Biowin4 (Primary Survey Model) :   3.1926  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1088
   Biowin6 (MITI Non-Linear Model):   0.0039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7038
 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):  1.37E-005 Pa (1.03E-007 mm Hg)
  Log Koa (Koawin est  ): 13.572
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.218 
       Octanol/air (Koa) model:  9.16 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.888 
       Mackay model           :  0.946 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 328.8959 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.415 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
   Fraction sorbed to airborne particulates (phi): 0.917 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.104E+005
      Log Koc:  5.323 

 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 = 1.522 (BCF = 33.24)
       log Kow used: 8.79 (estimated)

 Volatilization from Water:
    Henry LC:  4.04E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2765  hours   (115.2 days)
    Half-Life from Model Lake : 3.033E+004  hours   (1264 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       0.00163         0.16         1000       
   Water     1.4             1.44e+003    1000       
   Soil      29.7            2.88e+003    1000       
   Sediment  68.9            1.3e+004     0          
     Persistence Time: 4.68e+003 hr

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