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ChemSpider 2D Image | Isopropyl 2-methyl-5-[(4-nitrobenzyl)oxy]-1-benzofuran-3-carboxylate | C20H19NO6

Isopropyl 2-methyl-5-[(4-nitrobenzyl)oxy]-1-benzofuran-3-carboxylate

  • Molecular FormulaC20H19NO6
  • Average mass369.368 Da
  • Monoisotopic mass369.121246 Da
  • ChemSpider ID999903

More details:






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

2-Méthyl-5-[(4-nitrobenzyl)oxy]-1-benzofurane-3-carboxylate d'isopropyle [French] [ACD/IUPAC Name]
3-Benzofurancarboxylic acid, 2-methyl-5-[(4-nitrophenyl)methoxy]-, 1-methylethyl ester [ACD/Index Name]
Isopropyl 2-methyl-5-[(4-nitrobenzyl)oxy]-1-benzofuran-3-carboxylate [ACD/IUPAC Name]
Isopropyl-2-methyl-5-[(4-nitrobenzyl)oxy]-1-benzofuran-3-carboxylat [German] [ACD/IUPAC Name]
2-Methyl-5-(4-nitro-benzyloxy)-benzofuran-3-carboxylic acid isopropyl ester
302551-91-3 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI)
isopropyl 2-methyl-5-((4-nitrobenzyl)oxy)benzofuran-3-carboxylate
methylethyl 2-methyl-5-[(4-nitrophenyl)methoxy]benzo[b]furan-3-carboxylate
MFCD01560102
More...

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

BIM-0003276.P001 [DBID]
CBMicro_003339 [DBID]
EU-0040864 [DBID]
ZINC00942832 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 517.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.9±3.0 kJ/mol
Flash Point: 266.5±28.7 °C
Index of Refraction: 1.604
Molar Refractivity: 99.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.29
ACD/LogD (pH 5.5): 4.94
ACD/BCF (pH 5.5): 3359.78
ACD/KOC (pH 5.5): 11633.96
ACD/LogD (pH 7.4): 4.94
ACD/BCF (pH 7.4): 3359.78
ACD/KOC (pH 7.4): 11633.96
Polar Surface Area: 94 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 49.1±3.0 dyne/cm
Molar Volume: 290.4±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) =  5.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-009  (Modified Grain method)
    Subcooled liquid VP: 9.88E-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):  0.04383
       log Kow used: 5.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.053756 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.464E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.44  (KowWin est)
  Log Kaw used:  -8.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.735
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6274
   Biowin2 (Non-Linear Model)     :   0.8966
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2205  (months      )
   Biowin4 (Primary Survey Model) :   3.4440  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0419
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4002
 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):  1.32E-005 Pa (9.88E-008 mm Hg)
  Log Koa (Koawin est  ): 13.735
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.228 
       Octanol/air (Koa) model:  13.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.892 
       Mackay model           :  0.948 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.6298 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.933 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.92 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.417E+004
      Log Koc:  4.870 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.838E-002  L/mol-sec
  Kb Half-Life at pH 8:     282.672  days   
  Kb Half-Life at pH 7:       7.739  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.486 (BCF = 3062)
       log Kow used: 5.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.075E+006  hours   (3.781E+005 days)
    Half-Life from Model Lake :   9.9E+007  hours   (4.125E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              87.48  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.74  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       0.00444         1.87         1000       
   Water     4.52            1.44e+003    1000       
   Soil      61              2.88e+003    1000       
   Sediment  34.5            1.3e+004     0          
     Persistence Time: 3.91e+003 hr




                    

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