Found 1 result

Search term: QMXOZJLPVKCCCU (Found by InChIKey (skeleton match))
ChemSpider 2D Image | ethyl 2-tert-butyl-5-methoxy-1-benzofuran-3-carboxylate | C16H20O4

ethyl 2-tert-butyl-5-methoxy-1-benzofuran-3-carboxylate

  • Molecular FormulaC16H20O4
  • Average mass276.328 Da
  • Monoisotopic mass276.136169 Da
  • ChemSpider ID822218

More details:

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

3-benzofurancarboxylic acid, 2-(1,1-dimethylethyl)-5-methoxy-, ethyl ester
ethyl 2-tert-butyl-5-methoxy-1-benzofuran-3-carboxylate
2-tert-Butyl-5-methoxy-benzofuran-3-carboxylic acid ethyl ester
610757-99-8 [RN]
ethyl 2-(tert-butyl)-5-methoxybenzo[b]furan-3-carboxylate
ethyl 2-(tert-butyl)-5-methoxybenzofuran-3-carboxylate

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

ZINC00543841 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 376.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.5±3.0 kJ/mol
Flash Point: 181.7±27.9 °C
Index of Refraction: 1.532
Molar Refractivity: 77.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.78
ACD/LogD (pH 5.5): 4.37
ACD/BCF (pH 5.5): 1238.37
ACD/KOC (pH 5.5): 5694.57
ACD/LogD (pH 7.4): 4.37
ACD/BCF (pH 7.4): 1238.37
ACD/KOC (pH 7.4): 5694.57
Polar Surface Area: 49 Å2
Polarizability: 30.9±0.5 10-24cm3
Surface Tension: 35.7±3.0 dyne/cm
Molar Volume: 251.4±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) =  4.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  356.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-005  (Modified Grain method)
    Subcooled liquid VP: 9.15E-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):  1.2
       log Kow used: 4.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.372 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.86E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.303E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.86  (KowWin est)
  Log Kaw used:  -4.552  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.412
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7381
   Biowin2 (Non-Linear Model)     :   0.9756
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4585  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6017  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5728
   Biowin6 (MITI Non-Linear Model):   0.4021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1936
 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):  0.0122 Pa (9.15E-005 mm Hg)
  Log Koa (Koawin est  ): 9.412
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000246 
       Octanol/air (Koa) model:  0.000634 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0088 
       Mackay model           :  0.0193 
       Octanol/air (Koa) model:  0.0483 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.6186 E-12 cm3/molecule-sec
      Half-Life =     0.199 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.394 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.014 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4557
      Log Koc:  3.659 

 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 = 3.039 (BCF = 1093)
       log Kow used: 4.86 (estimated)

 Volatilization from Water:
    Henry LC:  6.86E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1420  hours   (59.19 days)
    Half-Life from Model Lake : 1.564E+004  hours   (651.5 days)

 Removal In Wastewater Treatment:
    Total removal:              72.78  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    72.13  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       0.156           4.79         1000       
   Water     12.7            900          1000       
   Soil      65.7            1.8e+003     1000       
   Sediment  21.5            8.1e+003     0          
     Persistence Time: 1.35e+003 hr

Click to predict properties on the Chemicalize site


Advertisement