ChemSpider 2D Image | 6,6'-(1,8-Octanediyl)bis(4-methyl-2H-pyran-2-one) | C20H26O4

6,6'-(1,8-Octanediyl)bis(4-methyl-2H-pyran-2-one)

  • Molecular FormulaC20H26O4
  • Average mass330.418 Da
  • Monoisotopic mass330.183105 Da
  • ChemSpider ID1415418

More details:

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

2H-Pyran-2-one, 6,6'-(1,8-octanediyl)bis[4-methyl- [ACD/Index Name]
6,6'-(1,8-Octandiyl)bis(4-methyl-2H-pyran-2-on) [German] [ACD/IUPAC Name]
6,6'-(1,8-Octanediyl)bis(4-methyl-2H-pyran-2-one) [ACD/IUPAC Name]
6,6'-(1,8-Octanediyl)bis(4-méthyl-2H-pyran-2-one) [French] [ACD/IUPAC Name]
14983-15-4 [RN]
4-methyl-6-[8-(4-methyl-2-oxo-2H-pyran-6-yl)octyl]-2H-pyran-2-one
4-methyl-6-[8-(4-methyl-2-oxopyran-6-yl)octyl]pyran-2-one
4-methyl-6-[8-(4-methyl-6-oxopyran-2-yl)octyl]pyran-2-one
AC1LXZHZ
AGN-PC-0K9B3V
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-048/13641003 [DBID]
MLS000706615 [DBID]
SMR000229346 [DBID]
ZINC02170423 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 528.3±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.3±3.0 kJ/mol
    Flash Point: 269.7±23.8 °C
    Index of Refraction: 1.517
    Molar Refractivity: 92.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.38
    ACD/LogD (pH 5.5): 4.36
    ACD/BCF (pH 5.5): 1223.11
    ACD/KOC (pH 5.5): 5644.27
    ACD/LogD (pH 7.4): 4.36
    ACD/BCF (pH 7.4): 1223.11
    ACD/KOC (pH 7.4): 5644.27
    Polar Surface Area: 53 Å2
    Polarizability: 36.7±0.5 10-24cm3
    Surface Tension: 37.9±3.0 dyne/cm
    Molar Volume: 305.8±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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.94E-010  (Modified Grain method)
    Subcooled liquid VP: 4.53E-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):  1.711
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11595 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.63E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.272E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -2.638  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.938
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9386
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7494  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8289  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8375
   Biowin6 (MITI Non-Linear Model):   0.8127
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9345
 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):  6.04E-006 Pa (4.53E-008 mm Hg)
  Log Koa (Koawin est  ): 6.938
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.497 
       Octanol/air (Koa) model:  2.13E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.947 
       Mackay model           :  0.975 
       Octanol/air (Koa) model:  0.00017 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 193.0479 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.665 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    68.445000 E-17 cm3/molecule-sec
      Half-Life =     0.017 Days (at 7E11 mol/cm3)
      Half-Life =     24.110 Min
   Fraction sorbed to airborne particulates (phi): 0.961 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.36E+004
      Log Koc:  4.134 

 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 = 1.615 (BCF = 41.18)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  5.63E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      20.76  hours
    Half-Life from Model Lake :      378.9  hours   (15.79 days)

 Removal In Wastewater Treatment:
    Total removal:              46.40  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    44.42  percent
    Total to Air:                1.55  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0162          0.309        1000       
   Water     13.5            900          1000       
   Soil      80.1            1.8e+003     1000       
   Sediment  6.4             8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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