ChemSpider 2D Image | ethyl 6-bromo-2-tert-butyl-5-[(3-methylbut-2-en-1-yl)oxy]-1-benzofuran-3-carboxylate | C20H25BrO4

ethyl 6-bromo-2-tert-butyl-5-[(3-methylbut-2-en-1-yl)oxy]-1-benzofuran-3-carboxylate

  • Molecular FormulaC20H25BrO4
  • Average mass409.314 Da
  • Monoisotopic mass408.093628 Da
  • ChemSpider ID1257687

More details:

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

3-Benzofurancarboxylic acid, 6-bromo-2-(1,1-dimethylethyl)-5-[(3-methyl-2-buten-1-yl)oxy]-, ethyl ester [ACD/Index Name]
6-Bromo-5-[(3-méthyl-2-butén-1-yl)oxy]-2-(2-méthyl-2-propanyl)-1-benzofurane-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
ethyl 6-bromo-2-tert-butyl-5-[(3-methylbut-2-en-1-yl)oxy]-1-benzofuran-3-carboxylate
Ethyl 6-bromo-5-[(3-methyl-2-buten-1-yl)oxy]-2-(2-methyl-2-propanyl)-1-benzofuran-3-carboxylate [ACD/IUPAC Name]
Ethyl-6-brom-5-[(3-methyl-2-buten-1-yl)oxy]-2-(2-methyl-2-propanyl)-1-benzofuran-3-carboxylat [German] [ACD/IUPAC Name]
383899-98-7 [RN]
6-Bromo-2-tert-butyl-5-(3-methyl-but-2-enyloxy)-benzofuran-3-carboxylic acid ethyl ester
ethyl 2-(tert-butyl)-6-bromo-5-(3-methylbut-2-enyloxy)benzo[b]furan-3-carboxylate
ethyl 6-bromo-2-(tert-butyl)-5-((3-methylbut-2-en-1-yl)oxy)benzofuran-3-carboxylate
ethyl 6-bromo-2-tert-butyl-5-(3-methylbut-2-enoxy)-1-benzofuran-3-carboxylate

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

ZINC01463678 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 474.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.8±3.0 kJ/mol
    Flash Point: 240.6±28.7 °C
    Index of Refraction: 1.549
    Molar Refractivity: 104.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 7.24
    ACD/LogD (pH 5.5): 6.40
    ACD/BCF (pH 5.5): 42912.05
    ACD/KOC (pH 5.5): 72041.55
    ACD/LogD (pH 7.4): 6.40
    ACD/BCF (pH 7.4): 42912.05
    ACD/KOC (pH 7.4): 72041.55
    Polar Surface Area: 49 Å2
    Polarizability: 41.2±0.5 10-24cm3
    Surface Tension: 37.2±3.0 dyne/cm
    Molar Volume: 327.1±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) =  7.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.88E-008  (Modified Grain method)
    Subcooled liquid VP: 1.21E-006 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):  0.0009542
       log Kow used: 7.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.021918 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.81E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.190E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.55  (KowWin est)
  Log Kaw used:  -4.443  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.993
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5645
   Biowin2 (Non-Linear Model)     :   0.5307
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0286  (months      )
   Biowin4 (Primary Survey Model) :   3.2563  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3917
   Biowin6 (MITI Non-Linear Model):   0.0850
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1619
 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):  0.000161 Pa (1.21E-006 mm Hg)
  Log Koa (Koawin est  ): 11.993
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0186 
       Octanol/air (Koa) model:  0.242 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.402 
       Mackay model           :  0.598 
       Octanol/air (Koa) model:  0.951 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.5369 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.101 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.5 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.308E+004
      Log Koc:  4.864 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.055 (BCF = 1.135e+004)
       log Kow used: 7.55 (estimated)

 Volatilization from Water:
    Henry LC:  8.81E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1347  hours   (56.11 days)
    Half-Life from Model Lake : 1.486E+004  hours   (619.2 days)

 Removal In Wastewater Treatment:
    Total removal:              93.98  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.20  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       0.00503         0.496        1000       
   Water     1.44            1.44e+003    1000       
   Soil      30              2.88e+003    1000       
   Sediment  68.5            1.3e+004     0          
     Persistence Time: 4.66e+003 hr

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