ChemSpider 2D Image | (3E)-4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-yl bromoacetate | C15H23BrO2

(3E)-4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-yl bromoacetate

  • Molecular FormulaC15H23BrO2
  • Average mass315.246 Da
  • Monoisotopic mass314.088135 Da
  • ChemSpider ID4943978
  • Double-bond stereo - Double-bond stereo


More details:






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

(3E)-4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-yl bromoacetate [ACD/IUPAC Name]
(3E)-4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-yl-bromacetat [German] [ACD/IUPAC Name]
Acetic acid, 2-bromo-, (2E)-1-methyl-3-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2-propen-1-yl ester [ACD/Index Name]
Acetic acid, bromo-, 1-methyl-3-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2-propenyl ester, (E)-
Bromoacétate de (3E)-4-(2,6,6-triméthyl-1-cyclohexén-1-yl)-3-butén-2-yle [French] [ACD/IUPAC Name]
81112-42-7 [RN]
β-Iba
β-Ionylbromoacetate

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 358.0±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.3±3.0 kJ/mol
Flash Point: 170.3±20.9 °C
Index of Refraction: 1.539
Molar Refractivity: 80.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.86
ACD/LogD (pH 5.5): 5.39
ACD/BCF (pH 5.5): 7347.78
ACD/KOC (pH 5.5): 20369.75
ACD/LogD (pH 7.4): 5.39
ACD/BCF (pH 7.4): 7347.78
ACD/KOC (pH 7.4): 20369.75
Polar Surface Area: 26 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 39.1±3.0 dyne/cm
Molar Volume: 256.6±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) =  6.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  334.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.1E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000299 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):  0.07581
       log Kow used: 6.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3763 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.34E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.338E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.00  (KowWin est)
  Log Kaw used:  -2.019  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.019
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5415
   Biowin2 (Non-Linear Model)     :   0.0278
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4595  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5038  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3543
   Biowin6 (MITI Non-Linear Model):   0.0426
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0676
 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):  0.0399 Pa (0.000299 mm Hg)
  Log Koa (Koawin est  ): 8.019
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.53E-005 
       Octanol/air (Koa) model:  2.56E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00271 
       Mackay model           :  0.00598 
       Octanol/air (Koa) model:  0.00205 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 266.6338 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.883 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): 0.00435 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2851
      Log Koc:  3.455 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.842E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.023  days   
  Kb Half-Life at pH 7:      10.230  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.916 (BCF = 8247)
       log Kow used: 6.00 (estimated)

 Volatilization from Water:
    Henry LC:  0.000234 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.254  hours
    Half-Life from Model Lake :      217.1  hours   (9.046 days)

 Removal In Wastewater Treatment:
    Total removal:              92.19  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.21  percent
    Total to Air:                0.22  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00165         0.0626       1000       
   Water     3.81            900          1000       
   Soil      40.1            1.8e+003     1000       
   Sediment  56.1            8.1e+003     0          
     Persistence Time: 2.16e+003 hr




                    

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