ChemSpider 2D Image | (2E)-6-Bromo-1-{5-[1-(methoxymethoxy)-2-propen-1-yl]-2,6,6-trimethyl-1-cyclohexen-1-yl}-2-hexen-1-ol | C20H33BrO3

(2E)-6-Bromo-1-{5-[1-(methoxymethoxy)-2-propen-1-yl]-2,6,6-trimethyl-1-cyclohexen-1-yl}-2-hexen-1-ol

  • Molecular FormulaC20H33BrO3
  • Average mass401.378 Da
  • Monoisotopic mass400.161285 Da
  • ChemSpider ID8962527

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-6-Brom-1-{5-[1-(methoxymethoxy)-2-propen-1-yl]-2,6,6-trimethyl-1-cyclohexen-1-yl}-2-hexen-1-ol [German] [ACD/IUPAC Name]
(2E)-6-Bromo-1-{5-[1-(methoxymethoxy)-2-propen-1-yl]-2,6,6-trimethyl-1-cyclohexen-1-yl}-2-hexen-1-ol [ACD/IUPAC Name]
(2E)-6-Bromo-1-{5-[1-(méthoxyméthoxy)-2-propén-1-yl]-2,6,6-triméthyl-1-cyclohexén-1-yl}-2-hexén-1-ol [French] [ACD/IUPAC Name]
1-Cyclohexene-1-methanol, α-[(1E)-5-bromo-1-penten-1-yl]-5-[1-(methoxymethoxy)-2-propen-1-yl]-2,6,6-trimethyl- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 452.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 82.1±6.0 kJ/mol
Flash Point: 227.4±28.7 °C
Index of Refraction: 1.505
Molar Refractivity: 104.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 6.09
ACD/LogD (pH 5.5): 5.65
ACD/BCF (pH 5.5): 11574.63
ACD/KOC (pH 5.5): 28199.85
ACD/LogD (pH 7.4): 5.65
ACD/BCF (pH 7.4): 11574.63
ACD/KOC (pH 7.4): 28199.85
Polar Surface Area: 39 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 35.1±3.0 dyne/cm
Molar Volume: 353.0±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) =  6.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.31E-009  (Modified Grain method)
    Subcooled liquid VP: 4.84E-008 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):  0.05605
       log Kow used: 6.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3464 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.33E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.177E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.13  (KowWin est)
  Log Kaw used:  -6.419  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.549
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2096
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2716  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2605  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0273
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6350
 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):  6.45E-006 Pa (4.84E-008 mm Hg)
  Log Koa (Koawin est  ): 12.549
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.465 
       Octanol/air (Koa) model:  0.869 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.944 
       Mackay model           :  0.974 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 227.0753 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 234.6753 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.565 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.547 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   102.924995 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =   109.925003 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     0.267 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.250 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.959 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  212.4
      Log Koc:  2.327 

 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 = 4.024 (BCF = 1.056e+004)
       log Kow used: 6.13 (estimated)

 Volatilization from Water:
    Henry LC:  9.33E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.257E+005  hours   (5239 days)
    Half-Life from Model Lake : 1.372E+006  hours   (5.715E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              92.64  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.86  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       0.00397         0.216        1000       
   Water     3.59            900          1000       
   Soil      33.9            1.8e+003     1000       
   Sediment  62.5            8.1e+003     0          
     Persistence Time: 2.58e+003 hr

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