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

2-(3-ethoxybuten-1-yl)-1,3,3-trimethylcyclohexene

  • Molecular FormulaC15H26O
  • Average mass222.366 Da
  • Monoisotopic mass222.198364 Da
  • ChemSpider ID4941586
  • Double-bond stereo - Double-bond stereo


More details:






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

2-(3-ethoxybuten-1-yl)-1,3,3-trimethylcyclohexene
2-[(1E)-3-Ethoxy-1-buten-1-yl]-1,3,3-trimethylcyclohexen [German] [ACD/IUPAC Name]
2-[(1E)-3-Ethoxy-1-buten-1-yl]-1,3,3-trimethylcyclohexene [ACD/IUPAC Name]
2-[(1E)-3-Éthoxy-1-butén-1-yl]-1,3,3-triméthylcyclohexène [French] [ACD/IUPAC Name]
Cyclohexene, 2-(3-ethoxy-1-butenyl)-1,3,3-trimethyl-
Cyclohexene, 2-[(1E)-3-ethoxy-1-buten-1-yl]-1,3,3-trimethyl- [ACD/Index Name]
(E)-2-(3-Ethoxybut-1-en-1-yl)-1,3,3-trimethylcyclohex-1-ene
2-[(1E)-3-ETHOXYBUT-1-EN-1-YL]-1,3,3-TRIMETHYLCYCLOHEX-1-ENE
65416-26-4 [RN]
70171-86-7 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 286.2±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.4±3.0 kJ/mol
Flash Point: 113.8±6.3 °C
Index of Refraction: 1.502
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: 5.44
ACD/LogD (pH 5.5): 5.06
ACD/BCF (pH 5.5): 4113.61
ACD/KOC (pH 5.5): 13447.90
ACD/LogD (pH 7.4): 5.06
ACD/BCF (pH 7.4): 4113.61
ACD/KOC (pH 7.4): 13447.90
Polar Surface Area: 9 Å2
Polarizability: 28.8±0.5 10-24cm3
Surface Tension: 31.5±3.0 dyne/cm
Molar Volume: 246.3±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) =  5.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  270.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  44.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0102  (Modified Grain method)
    Subcooled liquid VP: 0.0154 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):  0.3465
       log Kow used: 5.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.816 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 :   1.33E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.613E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.84  (KowWin est)
  Log Kaw used:  -0.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.105
      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)    :   0.1920
   Biowin6 (MITI Non-Linear Model):   0.0825
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8002
 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):  2.05 Pa (0.0154 mm Hg)
  Log Koa (Koawin est  ): 6.105
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.46E-006 
       Octanol/air (Koa) model:  3.13E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.28E-005 
       Mackay model           :  0.000117 
       Octanol/air (Koa) model:  2.5E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 282.6201 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.249 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   410.670013 E-17 cm3/molecule-sec
      Half-Life =     0.003 Days (at 7E11 mol/cm3)
      Half-Life =      4.018 Min
   Fraction sorbed to airborne particulates (phi): 8.48E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1058
      Log Koc:  3.024 

 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 = 3.794 (BCF = 6227)
       log Kow used: 5.84 (estimated)

 Volatilization from Water:
    Henry LC:  0.0133 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.587  hours
    Half-Life from Model Lake :      142.4  hours   (5.931 days)

 Removal In Wastewater Treatment:
    Total removal:              93.51  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    82.31  percent
    Total to Air:               10.59  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00237         0.0624       1000       
   Water     4.08            900          1000       
   Soil      48.6            1.8e+003     1000       
   Sediment  47.4            8.1e+003     0          
     Persistence Time: 1.75e+003 hr




                    

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