ChemSpider 2D Image | Bucharaine | C19H25NO4

Bucharaine

  • Molecular FormulaC19H25NO4
  • Average mass331.406 Da
  • Monoisotopic mass331.178345 Da
  • ChemSpider ID4495379

  • Double-bond stereo - Double-bond stereo

More details:

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

2(1H)-Quinolinone, 4-[[(2E)-6,7-dihydroxy-3,7-dimethyl-2-octen-1-yl]oxy]- [ACD/Index Name]
21059-47-2 [RN]
4-{[(2E)-6,7-Dihydroxy-3,7-dimethyl-2-octen-1-yl]oxy}-2(1H)-chinolinon [German] [ACD/IUPAC Name]
4-{[(2E)-6,7-Dihydroxy-3,7-diméthyl-2-octén-1-yl]oxy}-2(1H)-quinoléinone [French] [ACD/IUPAC Name]
4-{[(2E)-6,7-Dihydroxy-3,7-dimethyl-2-octen-1-yl]oxy}-2(1H)-quinolinone [ACD/IUPAC Name]
4-{[(2E)-6,7-Dihydroxy-3,7-dimethyloct-2-en-1-yl]oxy}quinolin-2(1H)-one
Bucharaine
(E)-4-((6,7-dihydroxy-3,7-dimethyloct-2-en-1-yl)oxy)quinolin-2(1H)-one
314075-00-8 [RN]
4-((2E)-6,7-dihydroxy-3,7-dimethyloct-2-enyloxy)hydroquinolin-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0015488.P001 [DBID]
C10649 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 601.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 94.1±3.0 kJ/mol
    Flash Point: 317.5±31.5 °C
    Index of Refraction: 1.586
    Molar Refractivity: 92.8±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.97
    ACD/LogD (pH 5.5): 2.17
    ACD/BCF (pH 5.5): 26.43
    ACD/KOC (pH 5.5): 362.74
    ACD/LogD (pH 7.4): 2.17
    ACD/BCF (pH 7.4): 26.42
    ACD/KOC (pH 7.4): 362.61
    Polar Surface Area: 79 Å2
    Polarizability: 36.8±0.5 10-24cm3
    Surface Tension: 52.0±5.0 dyne/cm
    Molar Volume: 276.7±5.0 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) =  2.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.49E-013  (Modified Grain method)
    Subcooled liquid VP: 1.82E-011 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):  113.8
       log Kow used: 2.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5205 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.710E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.16  (KowWin est)
  Log Kaw used:  -13.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.511
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4274
   Biowin2 (Non-Linear Model)     :   0.0456
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3518  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5413  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2271
   Biowin6 (MITI Non-Linear Model):   0.0441
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0459
 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):  2.43E-009 Pa (1.82E-011 mm Hg)
  Log Koa (Koawin est  ): 15.511
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E+003 
       Octanol/air (Koa) model:  796 
   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 = 207.9900 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.617 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    53.500000 E-17 cm3/molecule-sec
      Half-Life =     0.021 Days (at 7E11 mol/cm3)
      Half-Life =     30.846 Min
   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    :  10
      Log Koc:  1.000 

 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 = 0.316 (BCF = 2.07)
       log Kow used: 2.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.779E+011  hours   (4.074E+010 days)
    Half-Life from Model Lake : 1.067E+013  hours   (4.445E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.42  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.32  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       0.000677        0.363        1000       
   Water     20.6            900          1000       
   Soil      79.3            1.8e+003     1000       
   Sediment  0.0974          8.1e+003     0          
     Persistence Time: 1.46e+003 hr

    Click to predict properties on the Chemicalize site


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