ChemSpider 2D Image | [2-(Dibenzo[b,d]furan-3-ylamino)-2-oxoethoxy]acetic acid | C16H13NO5

[2-(Dibenzo[b,d]furan-3-ylamino)-2-oxoethoxy]acetic acid

  • Molecular FormulaC16H13NO5
  • Average mass299.278 Da
  • Monoisotopic mass299.079376 Da
  • ChemSpider ID5056071

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

[2-(Dibenzo[b,d]furan-3-ylamino)-2-oxoethoxy]acetic acid [ACD/IUPAC Name]
[2-(Dibenzo[b,d]furan-3-ylamino)-2-oxoethoxy]essigsäure [German] [ACD/IUPAC Name]
2-[({8-oxatricyclo[7.4.0.0²,?]trideca-1(13),2,4,6,9,11-hexaen-5-yl}carbamoyl)methoxy]acetic acid
891040-98-5 [RN]
Acetic acid, 2-[2-(3-dibenzofuranylamino)-2-oxoethoxy]- [ACD/Index Name]
Acide [2-(dibenzo[b,d]furan-3-ylamino)-2-oxoéthoxy]acétique [French] [ACD/IUPAC Name]
(Dibenzofuran-3-ylcarbamoylmethoxy)-acetic acid
2-(2-(Dibenzo[b,d]furan-3-ylamino)-2-oxoethoxy)acetic acid
2-[(N-benzo[3,4-b]benzo[d]furan-3-ylcarbamoyl)methoxy]acetic acid
2-[(N-dibenzo[b,d]furan-3-ylcarbamoyl)methoxy]acetic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ChemDiv3_011926 [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: 635.5±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 98.7±3.0 kJ/mol
    Flash Point: 338.1±27.3 °C
    Index of Refraction: 1.710
    Molar Refractivity: 81.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.48
    ACD/LogD (pH 5.5): 0.14
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.51
    ACD/LogD (pH 7.4): -1.17
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 89 Å2
    Polarizability: 32.1±0.5 10-24cm3
    Surface Tension: 67.0±3.0 dyne/cm
    Molar Volume: 207.5±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) =  2.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.71E-011  (Modified Grain method)
    Subcooled liquid VP: 5.27E-009 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):  14.53
       log Kow used: 2.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  640.42 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.05E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.006E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.13  (KowWin est)
  Log Kaw used:  -14.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.207
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6725
   Biowin2 (Non-Linear Model)     :   0.7134
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7814  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0743  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4826
   Biowin6 (MITI Non-Linear Model):   0.2353
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2403
 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):  7.03E-007 Pa (5.27E-009 mm Hg)
  Log Koa (Koawin est  ): 16.207
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.27 
       Octanol/air (Koa) model:  3.95E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.9653 E-12 cm3/molecule-sec
      Half-Life =     0.306 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.671 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  47.03
      Log Koc:  1.672 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.13 (estimated)

 Volatilization from Water:
    Henry LC:  2.05E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.941E+012  hours   (2.059E+011 days)
    Half-Life from Model Lake :  5.39E+013  hours   (2.246E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.29  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       9.73e-007       7.34         1000       
   Water     21.5            360          1000       
   Soil      78.5            720          1000       
   Sediment  0.088           3.24e+003    0          
     Persistence Time: 723 hr

    Click to predict properties on the Chemicalize site


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