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Search term: MF = 'C_{13}H_{13}BrO_{3}'
ChemSpider 2D Image | Methyl (2-bromo-4,6-dimethyl-1-benzofuran-3-yl)acetate | C13H13BrO3

Methyl (2-bromo-4,6-dimethyl-1-benzofuran-3-yl)acetate

  • Molecular FormulaC13H13BrO3
  • Average mass297.145 Da
  • Monoisotopic mass296.004791 Da
  • ChemSpider ID4055921

More details:

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

(2-Bromo-4,6-diméthyl-1-benzofuran-3-yl)acétate de méthyle [French] [ACD/IUPAC Name]
3-Benzofuranacetic acid, 2-bromo-4,6-dimethyl-, methyl ester [ACD/Index Name]
Methyl (2-bromo-4,6-dimethyl-1-benzofuran-3-yl)acetate [ACD/IUPAC Name]
Methyl-(2-brom-4,6-dimethyl-1-benzofuran-3-yl)acetat [German] [ACD/IUPAC Name]
889943-69-5 [RN]
methyl 2-(2-bromo-4,6-dimethyl-1-benzofuran-3-yl)acetate
methyl 2-(2-bromo-4,6-dimethylbenzofuran-3-yl)acetate

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

ZINC05240499 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 364.5±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.1±3.0 kJ/mol
    Flash Point: 174.3±26.5 °C
    Index of Refraction: 1.585
    Molar Refractivity: 69.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.41
    ACD/LogD (pH 5.5): 4.41
    ACD/BCF (pH 5.5): 1316.24
    ACD/KOC (pH 5.5): 5948.65
    ACD/LogD (pH 7.4): 4.41
    ACD/BCF (pH 7.4): 1316.24
    ACD/KOC (pH 7.4): 5948.65
    Polar Surface Area: 39 Å2
    Polarizability: 27.6±0.5 10-24cm3
    Surface Tension: 42.9±3.0 dyne/cm
    Molar Volume: 207.9±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) =  4.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  352.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000118 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):  1.471
       log Kow used: 4.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.8561 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.69E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.588E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.61  (KowWin est)
  Log Kaw used:  -4.563  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.173
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8339
   Biowin2 (Non-Linear Model)     :   0.9489
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3222  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2889  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3827
   Biowin6 (MITI Non-Linear Model):   0.2051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1278
 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):  0.0157 Pa (0.000118 mm Hg)
  Log Koa (Koawin est  ): 9.173
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000191 
       Octanol/air (Koa) model:  0.000366 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00684 
       Mackay model           :  0.015 
       Octanol/air (Koa) model:  0.0284 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.0952 E-12 cm3/molecule-sec
      Half-Life =     0.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.913 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0109 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3812
      Log Koc:  3.581 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.145E-001  L/mol-sec
  Kb Half-Life at pH 8:      37.401  days   
  Kb Half-Life at pH 7:       1.024  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.851 (BCF = 709)
       log Kow used: 4.61 (estimated)

 Volatilization from Water:
    Henry LC:  6.69E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1510  hours   (62.93 days)
    Half-Life from Model Lake : 1.662E+004  hours   (692.6 days)

 Removal In Wastewater Treatment:
    Total removal:              61.68  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    61.10  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.139           3.83         1000       
   Water     14.5            900          1000       
   Soil      71.4            1.8e+003     1000       
   Sediment  13.9            8.1e+003     0          
     Persistence Time: 1.23e+003 hr

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