ChemSpider 2D Image | ethyl 2-tert-butyl-5-[(3-nitrobenzyl)oxy]-1-benzofuran-3-carboxylate | C22H23NO6

ethyl 2-tert-butyl-5-[(3-nitrobenzyl)oxy]-1-benzofuran-3-carboxylate

  • Molecular FormulaC22H23NO6
  • Average mass397.421 Da
  • Monoisotopic mass397.152527 Da
  • ChemSpider ID1176453

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

2-(2-Méthyl-2-propanyl)-5-[(3-nitrobenzyl)oxy]-1-benzofurane-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
3-Benzofurancarboxylic acid, 2-(1,1-dimethylethyl)-5-[(3-nitrophenyl)methoxy]-, ethyl ester [ACD/Index Name]
Ethyl 2-(2-methyl-2-propanyl)-5-[(3-nitrobenzyl)oxy]-1-benzofuran-3-carboxylate [ACD/IUPAC Name]
ethyl 2-tert-butyl-5-[(3-nitrobenzyl)oxy]-1-benzofuran-3-carboxylate
Ethyl-2-(2-methyl-2-propanyl)-5-[(3-nitrobenzyl)oxy]-1-benzofuran-3-carboxylat [German] [ACD/IUPAC Name]
2-tert-Butyl-5-(3-nitro-benzyloxy)-benzofuran-3-carboxylic acid ethyl ester
488716-89-8 [RN]
ethyl 2-(tert-butyl)-5-((3-nitrobenzyl)oxy)benzofuran-3-carboxylate
ethyl 2-(tert-butyl)-5-[(3-nitrophenyl)methoxy]benzo[b]furan-3-carboxylate
ethyl 2-tert-butyl-5-[(3-nitrophenyl)methoxy]-1-benzofuran-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01302877 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 541.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.0±3.0 kJ/mol
    Flash Point: 281.4±30.1 °C
    Index of Refraction: 1.587
    Molar Refractivity: 108.9±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 6.17
    ACD/LogD (pH 5.5): 5.88
    ACD/BCF (pH 5.5): 17254.95
    ACD/KOC (pH 5.5): 37529.21
    ACD/LogD (pH 7.4): 5.88
    ACD/BCF (pH 7.4): 17254.95
    ACD/KOC (pH 7.4): 37529.21
    Polar Surface Area: 94 Å2
    Polarizability: 43.2±0.5 10-24cm3
    Surface Tension: 45.6±3.0 dyne/cm
    Molar Volume: 324.0±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) =  6.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.55E-010  (Modified Grain method)
    Subcooled liquid VP: 3.36E-008 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):  0.004599
       log Kow used: 6.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.007163 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.18E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.037E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.38  (KowWin est)
  Log Kaw used:  -8.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.430
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3755
   Biowin2 (Non-Linear Model)     :   0.3685
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0213  (months      )
   Biowin4 (Primary Survey Model) :   3.3186  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0017
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3300
 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):  4.48E-006 Pa (3.36E-008 mm Hg)
  Log Koa (Koawin est  ): 14.430
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.67 
       Octanol/air (Koa) model:  66.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.96 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.9097 E-12 cm3/molecule-sec
      Half-Life =     0.182 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.179 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.114E+005
      Log Koc:  5.325 

 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 = 4.213 (BCF = 1.634e+004)
       log Kow used: 6.38 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.354E+006  hours   (2.231E+005 days)
    Half-Life from Model Lake : 5.841E+007  hours   (2.434E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.24  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.47  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       0.0129          4.36         1000       
   Water     1.84            1.44e+003    1000       
   Soil      42.3            2.88e+003    1000       
   Sediment  55.8            1.3e+004     0          
     Persistence Time: 5.21e+003 hr

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