ChemSpider 2D Image | (Dibenzo[b,d]furan-2-yloxy)acetate | C14H9O4

(Dibenzo[b,d]furan-2-yloxy)acetate

  • Molecular FormulaC14H9O4
  • Average mass241.219 Da
  • Monoisotopic mass241.050629 Da
  • ChemSpider ID1579138

  • Charge - Charge

More details:

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

(Dibenzo[b,d]furan-2-yloxy)acetat [German] [ACD/IUPAC Name]
(Dibenzo[b,d]furan-2-yloxy)acetate [ACD/IUPAC Name]
(Dibenzo[b,d]furan-2-yloxy)acétate [French] [ACD/IUPAC Name]
Acetic acid, 2-(2-dibenzofuranyloxy)-, ion(1-) [ACD/Index Name]

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

ZINC02643720 [DBID]

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

Density:
Boiling Point: 443.4±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.9±3.0 kJ/mol
Flash Point: 221.9±21.8 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.24
ACD/LogD (pH 5.5): 0.89
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.17
ACD/LogD (pH 7.4): -0.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 63 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-007  (Modified Grain method)
    Subcooled liquid VP: 5.09E-006 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):  6.478
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.891 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 :   1.28E-010  atm-m3/mole
   Group Method:   1.44E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.014E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -8.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.661
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9687
   Biowin2 (Non-Linear Model)     :   0.9911
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9122  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0381  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6701
   Biowin6 (MITI Non-Linear Model):   0.6418
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7369
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000679 Pa (5.09E-006 mm Hg)
  Log Koa (Koawin est  ): 11.661
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00442 
       Octanol/air (Koa) model:  0.112 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.138 
       Mackay model           :  0.261 
       Octanol/air (Koa) model:  0.9 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.6659 E-12 cm3/molecule-sec
      Half-Life =     0.234 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.811 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.199 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  749.7
      Log Koc:  2.875 

 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: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.119E+006  hours   (2.966E+005 days)
    Half-Life from Model Lake : 7.766E+007  hours   (3.236E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              10.58  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.41  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       0.00266         5.62         1000       
   Water     16.3            360          1000       
   Soil      83.1            720          1000       
   Sediment  0.568           3.24e+003    0          
     Persistence Time: 780 hr

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