ChemSpider 2D Image | 1,12-Bis(2-hydroxy-5-methoxyphenyl)-1,12-dodecanedione | C26H34O6

1,12-Bis(2-hydroxy-5-methoxyphenyl)-1,12-dodecanedione

  • Molecular FormulaC26H34O6
  • Average mass442.545 Da
  • Monoisotopic mass442.235535 Da
  • ChemSpider ID3632433

More details:

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

1,12-Bis(2-hydroxy-5-methoxyphenyl)-1,12-dodecandion [German] [ACD/IUPAC Name]
1,12-Bis(2-hydroxy-5-methoxyphenyl)-1,12-dodecanedione [ACD/IUPAC Name]
1,12-Bis(2-hydroxy-5-méthoxyphényl)-1,12-dodécanedione [French] [ACD/IUPAC Name]
1,12-Dodecanedione, 1,12-bis(2-hydroxy-5-methoxyphenyl)- [ACD/Index Name]
1,12-bis(2-hydroxy-5-methoxyphenyl)dodecane-1,12-dione

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

Density: 1.1±0.1 g/cm3
Boiling Point: 588.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.1±3.0 kJ/mol
Flash Point: 191.6±22.2 °C
Index of Refraction: 1.552
Molar Refractivity: 124.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 7.60
ACD/LogD (pH 5.5): 6.29
ACD/BCF (pH 5.5): 35318.07
ACD/KOC (pH 5.5): 62630.22
ACD/LogD (pH 7.4): 6.22
ACD/BCF (pH 7.4): 30209.33
ACD/KOC (pH 7.4): 53570.79
Polar Surface Area: 93 Å2
Polarizability: 49.4±0.5 10-24cm3
Surface Tension: 45.6±3.0 dyne/cm
Molar Volume: 390.3±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) =  7.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-014  (Modified Grain method)
    Subcooled liquid VP: 4.16E-012 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):  0.00171
       log Kow used: 7.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.44458 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-012  atm-m3/mole
   Group Method:   8.88E-017  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.619E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.69  (KowWin est)
  Log Kaw used:  -10.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.078
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0460
   Biowin2 (Non-Linear Model)     :   0.8940
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1727  (months      )
   Biowin4 (Primary Survey Model) :   3.3984  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6942
   Biowin6 (MITI Non-Linear Model):   0.5233
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0980
 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):  5.55E-010 Pa (4.16E-012 mm Hg)
  Log Koa (Koawin est  ): 18.078
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.41E+003 
       Octanol/air (Koa) model:  2.94E+005 
   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 =  73.6609 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.742 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.148E+005
      Log Koc:  5.060 

 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 = 1.525 (BCF = 33.47)
       log Kow used: 7.69 (estimated)

 Volatilization from Water:
    Henry LC:  1E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.232E+009  hours   (5.132E+007 days)
    Half-Life from Model Lake : 1.344E+010  hours   (5.599E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.0278          3.48         1000       
   Water     1.38            1.44e+003    1000       
   Soil      32.2            2.88e+003    1000       
   Sediment  66.4            1.3e+004     0          
     Persistence Time: 4.89e+003 hr

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