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Search term: MF = 'C_{23}H_{20}N_{2}O_{5}'
ChemSpider 2D Image | Ethyl {4-[(dibenzo[b,d]furan-4-ylcarbonyl)amino]-2-methoxyphenyl}carbamate | C23H20N2O5

Ethyl {4-[(dibenzo[b,d]furan-4-ylcarbonyl)amino]-2-methoxyphenyl}carbamate

  • Molecular FormulaC23H20N2O5
  • Average mass404.415 Da
  • Monoisotopic mass404.137207 Da
  • ChemSpider ID4465757

More details:

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

{4-[(Dibenzo[b,d]furan-4-ylcarbonyl)amino]-2-méthoxyphényl}carbamate d'éthyle [French] [ACD/IUPAC Name]
Carbamic acid, N-[4-[(4-dibenzofuranylcarbonyl)amino]-2-methoxyphenyl]-, ethyl ester [ACD/Index Name]
Ethyl {4-[(dibenzo[b,d]furan-4-ylcarbonyl)amino]-2-methoxyphenyl}carbamate [ACD/IUPAC Name]
Ethyl-{4-[(dibenzo[b,d]furan-4-ylcarbonyl)amino]-2-methoxyphenyl}carbamat [German] [ACD/IUPAC Name]
893764-68-6 [RN]
benzo[d]benzo[2,3-b]furan-4-yl-N-[4-(ethoxycarbonylamino)-3-methoxyphenyl]carboxamide
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
carbamic acid, [4-[(4-dibenzofuranylcarbonyl)amino]-2-methoxyphenyl]-, ethyl ester
ethyl N-[4-(dibenzofuran-4-carbonylamino)-2-methoxyphenyl]carbamate
MFCD07658473

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

A4082/0173964 [DBID]
ZINC04783970 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 488.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.5±3.0 kJ/mol
    Flash Point: 249.3±28.7 °C
    Index of Refraction: 1.704
    Molar Refractivity: 116.1±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.46
    ACD/LogD (pH 5.5): 4.42
    ACD/BCF (pH 5.5): 1353.69
    ACD/KOC (pH 5.5): 6068.59
    ACD/LogD (pH 7.4): 4.42
    ACD/BCF (pH 7.4): 1354.26
    ACD/KOC (pH 7.4): 6071.12
    Polar Surface Area: 90 Å2
    Polarizability: 46.0±0.5 10-24cm3
    Surface Tension: 58.7±3.0 dyne/cm
    Molar Volume: 299.3±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) =  5.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  600.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.89E-013  (Modified Grain method)
    Subcooled liquid VP: 6.95E-011 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):  0.0101
       log Kow used: 5.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00062082 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.70E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.958E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.09  (KowWin est)
  Log Kaw used:  -12.716  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.806
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1085
   Biowin2 (Non-Linear Model)     :   0.9958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0883  (months      )
   Biowin4 (Primary Survey Model) :   3.8175  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1150
   Biowin6 (MITI Non-Linear Model):   0.0285
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4632
 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):  9.27E-009 Pa (6.95E-011 mm Hg)
  Log Koa (Koawin est  ): 17.806
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  324 
       Octanol/air (Koa) model:  1.57E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.4801 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.625 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.519E+004
      Log Koc:  4.742 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.122E-004  L/mol-sec
  Kb Half-Life at pH 8:      70.338  years  
  Kb Half-Life at pH 7:     703.383  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.217 (BCF = 1648)
       log Kow used: 5.09 (estimated)

 Volatilization from Water:
    Henry LC:  4.7E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.505E+011  hours   (1.044E+010 days)
    Half-Life from Model Lake : 2.733E+012  hours   (1.139E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              80.36  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    79.67  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       0.000396        1.25         1000       
   Water     5.83            1.44e+003    1000       
   Soil      72.5            2.88e+003    1000       
   Sediment  21.6            1.3e+004     0          
     Persistence Time: 3.58e+003 hr

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