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Search term: MF = 'C_{22}H_{34}O'
ChemSpider 2D Image | 1-((6,10-dimethyl-4,9-undecadienyl)oxy)-2,3,5-trimethylbenzene | C22H34O

1-((6,10-dimethyl-4,9-undecadienyl)oxy)-2,3,5-trimethylbenzene

  • Molecular FormulaC22H34O
  • Average mass314.505 Da
  • Monoisotopic mass314.260956 Da
  • ChemSpider ID4942995

  • Double-bond stereo - Double-bond stereo

More details:

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

1-((6,10-dimethyl-4,9-undecadienyl)oxy)-2,3,5-trimethylbenzene
1-{[(4E)-6,10-Dimethyl-4,9-undecadien-1-yl]oxy}-2,3,5-trimethylbenzene [ACD/IUPAC Name]
1-{[(4E)-6,10-Diméthyl-4,9-undécadién-1-yl]oxy}-2,3,5-triméthylbenzène [French] [ACD/IUPAC Name]
1-{[(4E)-6,10-Dimethyl-4,9-undecadien-1-yl]oxy}-2,3,5-trimethylbenzol [German] [ACD/IUPAC Name]
Benzene, 1-((6,10-dimethyl-4,9-undecadienyl)oxy)-2,3,5-trimethyl-, (±)-
Benzene, 1-[[(4E)-6,10-dimethyl-4,9-undecadien-1-yl]oxy]-2,3,5-trimethyl- [ACD/Index Name]
1-[(6,10-Dimethylundeca-4,9-dien-1-yl)oxy]-2,3,5-trimethylbenzene
97613-68-8 [RN]
Dmudtmb

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

Density: 0.9±0.1 g/cm3
Boiling Point: 427.5±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 65.6±3.0 kJ/mol
Flash Point: 174.2±14.9 °C
Index of Refraction: 1.504
Molar Refractivity: 102.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 8.90
ACD/LogD (pH 5.5): 7.91
ACD/BCF (pH 5.5): 606233.56
ACD/KOC (pH 5.5): 479495.16
ACD/LogD (pH 7.4): 7.91
ACD/BCF (pH 7.4): 606233.56
ACD/KOC (pH 7.4): 479495.16
Polar Surface Area: 9 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 31.3±3.0 dyne/cm
Molar Volume: 347.7±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) =  9.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.44E-006  (Modified Grain method)
    Subcooled liquid VP: 2.37E-005 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):  0.0001513
       log Kow used: 9.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00032631 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.409E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.16  (KowWin est)
  Log Kaw used:  -0.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.480
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8937
   Biowin2 (Non-Linear Model)     :   0.9257
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2215  (months      )
   Biowin4 (Primary Survey Model) :   3.2655  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3287
   Biowin6 (MITI Non-Linear Model):   0.1326
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7873
 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):  0.00316 Pa (2.37E-005 mm Hg)
  Log Koa (Koawin est  ): 9.480
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000949 
       Octanol/air (Koa) model:  0.000741 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0332 
       Mackay model           :  0.0706 
       Octanol/air (Koa) model:  0.056 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 340.9281 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 348.5281 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   22.589 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   22.096 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    56.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    63.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    29.469 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    26.194 Min (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0519 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.947E+005
      Log Koc:  5.774 

 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 = 1.848 (BCF = 70.55)
       log Kow used: 9.16 (estimated)

 Volatilization from Water:
    Henry LC:  0.0117 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.898  hours
    Half-Life from Model Lake :      169.4  hours   (7.059 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00305         0.297        1000       
   Water     1.4             1.44e+003    1000       
   Soil      29.6            2.88e+003    1000       
   Sediment  69              1.3e+004     0          
     Persistence Time: 4.67e+003 hr

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