ChemSpider 2D Image | MFCD01847565 | C24H19NO6

MFCD01847565

  • Molecular FormulaC24H19NO6
  • Average mass417.411 Da
  • Monoisotopic mass417.121246 Da
  • ChemSpider ID1468938

More details:






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

3-Benzofurancarboxylic acid, 5-[(4-nitrophenyl)methoxy]-2-phenyl-, ethyl ester [ACD/Index Name]
5-(4-Nitro-benzyloxy)-2-phenyl-benzofuran-3-carboxylic acid ethyl ester
5-[(4-Nitrobenzyl)oxy]-2-phényl-1-benzofurane-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 5-[(4-nitrobenzyl)oxy]-2-phenyl-1-benzofuran-3-carboxylate [ACD/IUPAC Name]
Ethyl-5-[(4-nitrobenzyl)oxy]-2-phenyl-1-benzofuran-3-carboxylat [German] [ACD/IUPAC Name]
MFCD01847565
300674-69-5 [RN]
ethyl 5-[(4-nitrophenyl)methoxy]-2-phenyl-1-benzofuran-3-carboxylate
ethyl 5-[(4-nitrophenyl)methoxy]-2-phenylbenzo[b]furan-3-carboxylate

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

EU-0010952 [DBID]
ZINC02287349 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 611.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 90.8±3.0 kJ/mol
Flash Point: 323.7±31.5 °C
Index of Refraction: 1.632
Molar Refractivity: 115.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.09
ACD/LogD (pH 5.5): 5.78
ACD/BCF (pH 5.5): 14478.57
ACD/KOC (pH 5.5): 33100.54
ACD/LogD (pH 7.4): 5.78
ACD/BCF (pH 7.4): 14478.57
ACD/KOC (pH 7.4): 33100.54
Polar Surface Area: 94 Å2
Polarizability: 45.6±0.5 10-24cm3
Surface Tension: 52.3±3.0 dyne/cm
Molar Volume: 322.6±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) =  6.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.76E-012  (Modified Grain method)
    Subcooled liquid VP: 8.07E-010 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):  0.0046
       log Kow used: 6.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0015787 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.50E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.489E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.24  (KowWin est)
  Log Kaw used:  -9.576  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.816
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6780
   Biowin2 (Non-Linear Model)     :   0.9370
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2112  (months      )
   Biowin4 (Primary Survey Model) :   3.4481  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0856
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0160
 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):  1.08E-007 Pa (8.07E-010 mm Hg)
  Log Koa (Koawin est  ): 15.816
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  27.9 
       Octanol/air (Koa) model:  1.61E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.0431 E-12 cm3/molecule-sec
      Half-Life =     0.232 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.788 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.119E+006
      Log Koc:  6.049 

 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 = 4.101 (BCF = 1.263e+004)
       log Kow used: 6.24 (estimated)

 Volatilization from Water:
    Henry LC:  6.5E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.84E+008  hours   (7.668E+006 days)
    Half-Life from Model Lake : 2.008E+009  hours   (8.365E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              92.95  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.17  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       0.0176          5.58         1000       
   Water     2.06            1.44e+003    1000       
   Soil      43.4            2.88e+003    1000       
   Sediment  54.5            1.3e+004     0          
     Persistence Time: 5.04e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement