ChemSpider 2D Image | 1,1'-[1,12-Dodecanediylbis(oxy)]dibenzene | C24H34O2

1,1'-[1,12-Dodecanediylbis(oxy)]dibenzene

  • Molecular FormulaC24H34O2
  • Average mass354.526 Da
  • Monoisotopic mass354.255890 Da
  • ChemSpider ID9226381

More details:






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

1,1'-[1,12-Dodecandiylbis(oxy)]dibenzol [German] [ACD/IUPAC Name]
1,1'-[1,12-Dodecanediylbis(oxy)]dibenzene [ACD/IUPAC Name]
1,1'-[1,12-Dodécanediylbis(oxy)]dibenzène [French] [ACD/IUPAC Name]
Benzene, 1,1'-[1,12-dodecanediylbis(oxy)]bis- [ACD/Index Name]
[(12-phenoxydodecyl)oxy]benzene
1,1'-[1,12-Dodecanediylbis(oxy)]bisbenzene
1,1'-[1,12-Dodecanediylbis(oxy)]bisbenzene, 9CI
1,12-Diphenoxydodecane
61575-03-9 [RN]
hmdb

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 464.8±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.8±3.0 kJ/mol
Flash Point: 154.0±20.8 °C
Index of Refraction: 1.518
Molar Refractivity: 110.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 8.82
ACD/LogD (pH 5.5): 7.52
ACD/BCF (pH 5.5): 307662.31
ACD/KOC (pH 5.5): 295078.34
ACD/LogD (pH 7.4): 7.52
ACD/BCF (pH 7.4): 307662.31
ACD/KOC (pH 7.4): 295078.34
Polar Surface Area: 18 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 36.6±3.0 dyne/cm
Molar Volume: 363.4±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) =  8.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.8E-008  (Modified Grain method)
    Subcooled liquid VP: 1.22E-006 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):  0.0002089
       log Kow used: 8.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0514e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.11E-005  atm-m3/mole
   Group Method:   2.56E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.295E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.72  (KowWin est)
  Log Kaw used:  -2.896  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.616
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0988
   Biowin2 (Non-Linear Model)     :   0.9977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3435  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5002  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7230
   Biowin6 (MITI Non-Linear Model):   0.7844
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9861
 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):  0.000163 Pa (1.22E-006 mm Hg)
  Log Koa (Koawin est  ): 11.616
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0184 
       Octanol/air (Koa) model:  0.101 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.4 
       Mackay model           :  0.596 
       Octanol/air (Koa) model:  0.89 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.3698 E-12 cm3/molecule-sec
      Half-Life =     0.140 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.681 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.498 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.67E+006
      Log Koc:  6.223 

 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 = 0.957 (BCF = 9.061)
       log Kow used: 8.72 (estimated)

 Volatilization from Water:
    Henry LC:  0.00256 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.352  hours
    Half-Life from Model Lake :      183.5  hours   (7.648 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       0.0461          3.36         1000       
   Water     1.88            900          1000       
   Soil      28.9            1.8e+003     1000       
   Sediment  69.2            8.1e+003     0          
     Persistence Time: 3.15e+003 hr




                    

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