ChemSpider 2D Image | Aurachin B | C25H33NO2

Aurachin B

  • Molecular FormulaC25H33NO2
  • Average mass379.535 Da
  • Monoisotopic mass379.251129 Da
  • ChemSpider ID4943597

  • Double-bond stereo - Double-bond stereo

More details:

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

108354-12-7 [RN]
1-Oxyde de 2-méthyl-4-[(2E,6E)-3,7,11-triméthyl-2,6,10-dodécatrién-1-yl]-3-quinoléinol [French] [ACD/IUPAC Name]
2-Methyl-4-[(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl]-3-chinolinol-1-oxid [German] [ACD/IUPAC Name]
2-Methyl-4-[(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl]-3-quinolinol 1-oxide [ACD/IUPAC Name]
3-Quinolinol, 2-methyl-4-(3,7,11-trimethyl-2,6,10-dodecatrienyl)-, 1-oxide
3-Quinolinol, 2-methyl-4-[(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl]-, 1-oxide [ACD/Index Name]
Aurachin B
2-methyl-1-oxo-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-1λ(5)-quinolin-3-ol
Aurachin-B

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

Density: 1.0±0.1 g/cm3
Boiling Point: 557.0±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.0±3.0 kJ/mol
Flash Point: 290.6±30.7 °C
Index of Refraction: 1.532
Molar Refractivity: 117.4±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.31
ACD/LogD (pH 5.5): 6.04
ACD/BCF (pH 5.5): 22903.15
ACD/KOC (pH 5.5): 45765.50
ACD/LogD (pH 7.4): 5.71
ACD/BCF (pH 7.4): 10634.63
ACD/KOC (pH 7.4): 21250.32
Polar Surface Area: 46 Å2
Polarizability: 46.5±0.5 10-24cm3
Surface Tension: 34.5±7.0 dyne/cm
Molar Volume: 378.8±7.0 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) =  8.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-012  (Modified Grain method)
    Subcooled liquid VP: 1.68E-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):  0.0001573
       log Kow used: 8.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0021224 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.266E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7915
   Biowin2 (Non-Linear Model)     :   0.4177
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2649  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2013  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1193
   Biowin6 (MITI Non-Linear Model):   0.0044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3934
 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):  2.24E-008 Pa (1.68E-010 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  134 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 391.0427 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.694 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   129.000000 E-17 cm3/molecule-sec
      Half-Life =     0.009 Days (at 7E11 mol/cm3)
      Half-Life =     12.793 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    :  5.002E+007
      Log Koc:  7.699 

 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 = 2.514 (BCF = 326.7)
       log Kow used: 8.68 (estimated)

 Volatilization from Water:
    Henry LC:  4.27E-009 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 2.678E+005  hours   (1.116E+004 days)
    Half-Life from Model Lake : 2.921E+006  hours   (1.217E+005 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       0.00247         0.161        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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