ChemSpider 2D Image | MFCD01181737 | C20H19NO4

MFCD01181737

  • Molecular FormulaC20H19NO4
  • Average mass337.369 Da
  • Monoisotopic mass337.131409 Da
  • ChemSpider ID1289452

More details:

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

4-[(1-Benzofuran-2-ylcarbonyl)amino]benzoate de butyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(2-benzofuranylcarbonyl)amino]-, butyl ester [ACD/Index Name]
BUTYL 4-((1-BENZOFURAN-2-YLCARBONYL)AMINO)BENZOATE
Butyl 4-[(1-benzofuran-2-ylcarbonyl)amino]benzoate [ACD/IUPAC Name]
Butyl-4-[(1-benzofuran-2-ylcarbonyl)amino]benzoat [German] [ACD/IUPAC Name]
MFCD01181737
304889-41-6 [RN]
4-[(Benzofuran-2-carbonyl)-amino]-benzoic acid butyl ester
5842-37-5 [RN]
butyl 4-(1-benzofuran-2-amido)benzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/37123085 [DBID]
BAS 00713086 [DBID]
BIM-0032499.P001 [DBID]
CBMicro_032621 [DBID]
ZINC01808107 [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: 420.9±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.5±3.0 kJ/mol
    Flash Point: 208.3±23.2 °C
    Index of Refraction: 1.627
    Molar Refractivity: 96.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.71
    ACD/LogD (pH 5.5): 4.25
    ACD/BCF (pH 5.5): 1005.30
    ACD/KOC (pH 5.5): 4905.03
    ACD/LogD (pH 7.4): 4.25
    ACD/BCF (pH 7.4): 1005.28
    ACD/KOC (pH 7.4): 4904.97
    Polar Surface Area: 69 Å2
    Polarizability: 38.3±0.5 10-24cm3
    Surface Tension: 51.1±3.0 dyne/cm
    Molar Volume: 272.6±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) =  4.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-010  (Modified Grain method)
    Subcooled liquid VP: 1.25E-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):  0.7124
       log Kow used: 4.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.46781 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.79E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.668E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.70  (KowWin est)
  Log Kaw used:  -10.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.836
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0797
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8379  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0644  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4014
   Biowin6 (MITI Non-Linear Model):   0.1835
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7381
 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):  1.67E-006 Pa (1.25E-008 mm Hg)
  Log Koa (Koawin est  ): 14.836
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.8 
       Octanol/air (Koa) model:  168 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.5834 E-12 cm3/molecule-sec
      Half-Life =     0.251 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.014 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6427
      Log Koc:  3.808 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.717E-002  L/mol-sec
  Kb Half-Life at pH 8:     170.052  days   
  Kb Half-Life at pH 7:       4.656  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.920 (BCF = 832.4)
       log Kow used: 4.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.79E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.008E+008  hours   (2.503E+007 days)
    Half-Life from Model Lake : 6.554E+009  hours   (2.731E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              65.98  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.39  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       0.00293         6.03         1000       
   Water     14.2            360          1000       
   Soil      77.4            720          1000       
   Sediment  8.42            3.24e+003    0          
     Persistence Time: 846 hr

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