ChemSpider 2D Image | 1,6-Bis[4-(pentyloxy)phenyl]-1,6-hexanedione | C28H38O4

1,6-Bis[4-(pentyloxy)phenyl]-1,6-hexanedione

  • Molecular FormulaC28H38O4
  • Average mass438.599 Da
  • Monoisotopic mass438.277008 Da
  • ChemSpider ID2357383

More details:

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

1,6-Bis-(4-pentyloxy-phenyl)-hexane-1,6-dione
1,6-Bis[4-(pentyloxy)phenyl]-1,6-hexandion [German] [ACD/IUPAC Name]
1,6-Bis[4-(pentyloxy)phenyl]-1,6-hexanedione [ACD/IUPAC Name]
1,6-Bis[4-(pentyloxy)phényl]-1,6-hexanedione [French] [ACD/IUPAC Name]
1,6-Hexanedione, 1,6-bis[4-(pentyloxy)phenyl]- [ACD/Index Name]
1,6-bis(4-pentoxyphenyl)hexane-1,6-dione
1,6-bis[4-(pentyloxy)phenyl]hexane-1,6-dione
88167-08-2 [RN]
AC1MIWBE
AGN-PC-0KP9VX
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/09749015 [DBID]
BAS 00369598 [DBID]
ZINC06472222 [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: 583.8±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.2±3.0 kJ/mol
    Flash Point: 246.9±26.0 °C
    Index of Refraction: 1.523
    Molar Refractivity: 130.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 17
    #Rule of 5 Violations: 1
    ACD/LogP: 8.29
    ACD/LogD (pH 5.5): 7.71
    ACD/BCF (pH 5.5): 424952.81
    ACD/KOC (pH 5.5): 371825.13
    ACD/LogD (pH 7.4): 7.71
    ACD/BCF (pH 7.4): 424952.81
    ACD/KOC (pH 7.4): 371825.13
    Polar Surface Area: 53 Å2
    Polarizability: 51.6±0.5 10-24cm3
    Surface Tension: 38.7±3.0 dyne/cm
    Molar Volume: 426.5±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) =  8.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.43E-011  (Modified Grain method)
    Subcooled liquid VP: 6.09E-009 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):  0.0002217
       log Kow used: 8.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0002262 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-010  atm-m3/mole
   Group Method:   1.07E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.153E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.08  (KowWin est)
  Log Kaw used:  -8.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.456
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0331
   Biowin2 (Non-Linear Model)     :   0.9830
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6654  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8629  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6928
   Biowin6 (MITI Non-Linear Model):   0.5817
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8378
 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):  8.12E-007 Pa (6.09E-009 mm Hg)
  Log Koa (Koawin est  ): 16.456
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.69 
       Octanol/air (Koa) model:  7.01E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.4054 E-12 cm3/molecule-sec
      Half-Life =     0.138 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.658 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.429E+005
      Log Koc:  5.155 

 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 = 0.992 (BCF = 9.825)
       log Kow used: 8.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.146E+005  hours   (4775 days)
    Half-Life from Model Lake :  1.25E+006  hours   (5.21E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.0415          3.32         1000       
   Water     1.87            900          1000       
   Soil      29.9            1.8e+003     1000       
   Sediment  68.1            8.1e+003     0          
     Persistence Time: 3.21e+003 hr

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