ChemSpider 2D Image | Methyl (2E)-3-[5-bromo-2-(2-methyl-2-propanyl)-4-oxo-4H-1,3-dioxin-6-yl]acrylate | C12H15BrO5

Methyl (2E)-3-[5-bromo-2-(2-methyl-2-propanyl)-4-oxo-4H-1,3-dioxin-6-yl]acrylate

  • Molecular FormulaC12H15BrO5
  • Average mass319.148 Da
  • Monoisotopic mass318.010284 Da
  • ChemSpider ID4521209

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-[5-Bromo-2-(2-méthyl-2-propanyl)-4-oxo-4H-1,3-dioxin-6-yl]acrylate de méthyle [French] [ACD/IUPAC Name]
2-Propenoic acid, 3-[5-bromo-2-(1,1-dimethylethyl)-4-oxo-4H-1,3-dioxin-6-yl]-, methyl ester, (2E)- [ACD/Index Name]
Methyl (2E)-3-[5-bromo-2-(2-methyl-2-propanyl)-4-oxo-4H-1,3-dioxin-6-yl]acrylate [ACD/IUPAC Name]
Methyl-(2E)-3-[5-brom-2-(2-methyl-2-propanyl)-4-oxo-4H-1,3-dioxin-6-yl]acrylat [German] [ACD/IUPAC Name]
3-(5-Bromo-2-t-butyl-6-oxo-6H-[1,3]dioxin-4-yl)acrylic acid, methyl ester
Methyl (2E)-3-(5-bromo-2-tert-butyl-4-oxo-4H-1,3-dioxin-6-yl)-2-propenoate

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

Density: 1.5±0.1 g/cm3
Boiling Point: 373.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.1±3.0 kJ/mol
Flash Point: 179.8±27.9 °C
Index of Refraction: 1.574
Molar Refractivity: 69.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.69
ACD/LogD (pH 5.5): 1.66
ACD/BCF (pH 5.5): 10.67
ACD/KOC (pH 5.5): 189.54
ACD/LogD (pH 7.4): 1.66
ACD/BCF (pH 7.4): 10.67
ACD/KOC (pH 7.4): 189.54
Polar Surface Area: 62 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 52.5±3.0 dyne/cm
Molar Volume: 210.8±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) =  1.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.73E-006  (Modified Grain method)
    Subcooled liquid VP: 1.85E-005 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):  200.9
       log Kow used: 1.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8133.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.34E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.616E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.96  (KowWin est)
  Log Kaw used:  -6.865  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.825
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3665
   Biowin2 (Non-Linear Model)     :   0.0493
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5825  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7174  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6424
   Biowin6 (MITI Non-Linear Model):   0.1136
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5215
 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):  0.00247 Pa (1.85E-005 mm Hg)
  Log Koa (Koawin est  ): 8.825
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00122 
       Octanol/air (Koa) model:  0.000164 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0421 
       Mackay model           :  0.0887 
       Octanol/air (Koa) model:  0.013 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.7741 E-12 cm3/molecule-sec
      Half-Life =     0.308 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.691 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.567000 E-17 cm3/molecule-sec
      Half-Life =     2.021 Days (at 7E11 mol/cm3)
      Half-Life =     48.508 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0654 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.47
      Log Koc:  1.129 

 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 = 0.809 (BCF = 6.44)
       log Kow used: 1.96 (estimated)

 Volatilization from Water:
    Henry LC:  3.34E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.132E+005  hours   (1.305E+004 days)
    Half-Life from Model Lake : 3.416E+006  hours   (1.424E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       0.0311          6.41         1000       
   Water     24.4            900          1000       
   Soil      75.4            1.8e+003     1000       
   Sediment  0.0901          8.1e+003     0          
     Persistence Time: 1.32e+003 hr

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