ChemSpider 2D Image | 6-(3-ethoxybuten-1-yl)-1,5,5-trimethylcyclohexene | C15H26O

6-(3-ethoxybuten-1-yl)-1,5,5-trimethylcyclohexene

  • Molecular FormulaC15H26O
  • Average mass222.366 Da
  • Monoisotopic mass222.198364 Da
  • ChemSpider ID4896387

  • Double-bond stereo - Double-bond stereo

More details:

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

6-(3-ethoxybuten-1-yl)-1,5,5-trimethylcyclohexene
6-[(1E)-3-Ethoxy-1-buten-1-yl]-1,5,5-trimethylcyclohexen [German] [ACD/IUPAC Name]
6-[(1E)-3-Ethoxy-1-buten-1-yl]-1,5,5-trimethylcyclohexene [ACD/IUPAC Name]
6-[(1E)-3-Éthoxy-1-butén-1-yl]-1,5,5-triméthylcyclohexène [French] [ACD/IUPAC Name]
Cyclohexene, 6-[(1E)-3-ethoxy-1-buten-1-yl]-1,5,5-trimethyl- [ACD/Index Name]
6-((1E)-3-Ethoxybut-1-en-1-yl)-1,5,5-trimethylcyclohex-1-ene
6-[(1E)-3-ETHOXYBUT-1-EN-1-YL]-1,5,5-TRIMETHYLCYCLOHEX-1-ENE
70172-07-5 [RN]
912655-39-1 [RN]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 272.3±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.0±3.0 kJ/mol
Flash Point: 105.3±11.8 °C
Index of Refraction: 1.497
Molar Refractivity: 72.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.42
ACD/LogD (pH 5.5): 4.87
ACD/BCF (pH 5.5): 2956.26
ACD/KOC (pH 5.5): 10615.79
ACD/LogD (pH 7.4): 4.87
ACD/BCF (pH 7.4): 2956.26
ACD/KOC (pH 7.4): 10615.79
Polar Surface Area: 9 Å2
Polarizability: 28.8±0.5 10-24cm3
Surface Tension: 30.9±3.0 dyne/cm
Molar Volume: 248.3±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) =  5.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  267.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  35.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0147  (Modified Grain method)
    Subcooled liquid VP: 0.0182 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):  0.4471
       log Kow used: 5.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.3983 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.620E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.71  (KowWin est)
  Log Kaw used:  -0.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.959
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1104
   Biowin2 (Non-Linear Model)     :   0.0050
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4870  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3637  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1909
   Biowin6 (MITI Non-Linear Model):   0.0603
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7143
 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):  2.43 Pa (0.0182 mm Hg)
  Log Koa (Koawin est  ): 5.959
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E-006 
       Octanol/air (Koa) model:  2.23E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.47E-005 
       Mackay model           :  9.89E-005 
       Octanol/air (Koa) model:  1.79E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 166.8933 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 174.4933 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.769 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.736 Hrs (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 =     0.491 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.437 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 7.18E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2144
      Log Koc:  3.331 

 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 = 3.694 (BCF = 4948)
       log Kow used: 5.71 (estimated)

 Volatilization from Water:
    Henry LC:  0.0138 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.585  hours
    Half-Life from Model Lake :      142.3  hours   (5.93 days)

 Removal In Wastewater Treatment:
    Total removal:              93.43  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    79.39  percent
    Total to Air:               13.47  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0159          0.372        1000       
   Water     4.56            900          1000       
   Soil      52.8            1.8e+003     1000       
   Sediment  42.7            8.1e+003     0          
     Persistence Time: 1.59e+003 hr

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