ChemSpider 2D Image | Ethyl 5-[(dimethylcarbamoyl)oxy]-2-(4-methoxyphenyl)-1-benzofuran-3-carboxylate | C21H21NO6

Ethyl 5-[(dimethylcarbamoyl)oxy]-2-(4-methoxyphenyl)-1-benzofuran-3-carboxylate

  • Molecular FormulaC21H21NO6
  • Average mass383.395 Da
  • Monoisotopic mass383.136902 Da
  • ChemSpider ID579705

More details:






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

3-Benzofurancarboxylic acid, 5-[[(dimethylamino)carbonyl]oxy]-2-(4-methoxyphenyl)-, ethyl ester [ACD/Index Name]
5-[(Diméthylcarbamoyl)oxy]-2-(4-méthoxyphényl)-1-benzofurane-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 5-[(dimethylcarbamoyl)oxy]-2-(4-methoxyphenyl)-1-benzofuran-3-carboxylate [ACD/IUPAC Name]
Ethyl-5-[(dimethylcarbamoyl)oxy]-2-(4-methoxyphenyl)-1-benzofuran-3-carboxylat [German] [ACD/IUPAC Name]
5-Dimethylcarbamoyloxy-2-(4-methoxy-phenyl)-benzofuran-3-carboxylic acid ethyl ester
896819-22-0 [RN]
c21h21no6
ethyl 5-((dimethylcarbamoyl)oxy)-2-(4-methoxyphenyl)benzofuran-3-carboxylate
ethyl 5-(dimethylcarbamoyloxy)-2-(4-methoxyphenyl)-1-benzofuran-3-carboxylate
ethyl 5-(N,N-dimethylcarbamoyloxy)-2-(4-methoxyphenyl)benzo[b]furan-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000042678 [DBID]
SMR000047581 [DBID]
ZINC02208447 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 534.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.1±3.0 kJ/mol
Flash Point: 277.0±30.1 °C
Index of Refraction: 1.581
Molar Refractivity: 103.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.88
ACD/LogD (pH 5.5): 3.74
ACD/BCF (pH 5.5): 413.05
ACD/KOC (pH 5.5): 2595.03
ACD/LogD (pH 7.4): 3.74
ACD/BCF (pH 7.4): 413.05
ACD/KOC (pH 7.4): 2595.03
Polar Surface Area: 78 Å2
Polarizability: 41.1±0.5 10-24cm3
Surface Tension: 45.0±3.0 dyne/cm
Molar Volume: 311.4±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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.4E-009  (Modified Grain method)
    Subcooled liquid VP: 1.13E-007 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):  0.8264
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0686 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.67E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.465E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -10.962  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.262
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9506
   Biowin2 (Non-Linear Model)     :   0.9926
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3873  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7943  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1756
   Biowin6 (MITI Non-Linear Model):   0.0471
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2256
 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):  1.51E-005 Pa (1.13E-007 mm Hg)
  Log Koa (Koawin est  ): 15.262
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.199 
       Octanol/air (Koa) model:  449 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.878 
       Mackay model           :  0.941 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.3694 E-12 cm3/molecule-sec
      Half-Life =     0.330 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.965 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.909 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3686
      Log Koc:  3.567 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.779E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.290  days   
  Kb Half-Life at pH 7:       5.812  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.610 (BCF = 407.5)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  2.67E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.294E+009  hours   (1.789E+008 days)
    Half-Life from Model Lake : 4.684E+010  hours   (1.952E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              45.27  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.83  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       2.02e-005       7.93         1000       
   Water     10.5            900          1000       
   Soil      84.6            1.8e+003     1000       
   Sediment  4.96            8.1e+003     0          
     Persistence Time: 1.94e+003 hr




                    

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