ChemSpider 2D Image | (4S,5R)-2-Bromo-3-{[(3,4-dimethoxybenzyl)oxy]methyl}-4,5-dimethyl-4-vinyl-2-cyclohexen-1-one | C20H25BrO4

(4S,5R)-2-Bromo-3-{[(3,4-dimethoxybenzyl)oxy]methyl}-4,5-dimethyl-4-vinyl-2-cyclohexen-1-one

  • Molecular FormulaC20H25BrO4
  • Average mass409.314 Da
  • Monoisotopic mass408.093628 Da
  • ChemSpider ID9638814

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(4S,5R)-2-Brom-3-{[(3,4-dimethoxybenzyl)oxy]methyl}-4,5-dimethyl-4-vinyl-2-cyclohexen-1-on [German] [ACD/IUPAC Name]
(4S,5R)-2-Bromo-3-{[(3,4-dimethoxybenzyl)oxy]methyl}-4,5-dimethyl-4-vinyl-2-cyclohexen-1-one [ACD/IUPAC Name]
(4S,5R)-2-Bromo-3-{[(3,4-diméthoxybenzyl)oxy]méthyl}-4,5-diméthyl-4-vinyl-2-cyclohexén-1-one [French] [ACD/IUPAC Name]
2-Cyclohexen-1-one, 2-bromo-3-[[(3,4-dimethoxyphenyl)methoxy]methyl]-4-ethenyl-4,5-dimethyl-, (4S,5R)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 469.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.2±3.0 kJ/mol
Flash Point: 237.6±28.7 °C
Index of Refraction: 1.568
Molar Refractivity: 104.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.57
ACD/LogD (pH 5.5): 4.26
ACD/BCF (pH 5.5): 1014.51
ACD/KOC (pH 5.5): 4937.16
ACD/LogD (pH 7.4): 4.26
ACD/BCF (pH 7.4): 1014.51
ACD/KOC (pH 7.4): 4937.16
Polar Surface Area: 45 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 42.7±3.0 dyne/cm
Molar Volume: 318.5±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) =  4.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-008  (Modified Grain method)
    Subcooled liquid VP: 4.97E-007 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):  0.4961
       log Kow used: 4.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16847 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.73E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.096E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.37  (KowWin est)
  Log Kaw used:  -8.630  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.000
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2459
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9641  (months      )
   Biowin4 (Primary Survey Model) :   3.2614  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2392
   Biowin6 (MITI Non-Linear Model):   0.0058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3192
 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):  6.63E-005 Pa (4.97E-007 mm Hg)
  Log Koa (Koawin est  ): 13.000
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0453 
       Octanol/air (Koa) model:  2.45 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.621 
       Mackay model           :  0.784 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.8174 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.054 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.334250 E-17 cm3/molecule-sec
      Half-Life =     3.429 Days (at 7E11 mol/cm3)
      Half-Life =     82.286 Hrs
   Fraction sorbed to airborne particulates (phi): 0.702 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1364
      Log Koc:  3.135 

 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 = 2.666 (BCF = 462.9)
       log Kow used: 4.37 (estimated)

 Volatilization from Water:
    Henry LC:  5.73E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.067E+007  hours   (8.613E+005 days)
    Half-Life from Model Lake : 2.255E+008  hours   (9.397E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              49.06  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    48.59  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       0.000817        2.05         1000       
   Water     8               1.44e+003    1000       
   Soil      86.2            2.88e+003    1000       
   Sediment  5.83            1.3e+004     0          
     Persistence Time: 3e+003 hr

Click to predict properties on the Chemicalize site


Advertisement