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ChemSpider 2D Image | 4-{[2-(3,5-Dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-4-yl)phenoxy]acetyl}phenyl 2-furoate | C28H23NO7

4-{[2-(3,5-Dioxo-4-azatricyclo[5.2.1.02,6]dec-4-yl)phenoxy]acetyl}phenyl 2-furoate

  • Molecular FormulaC28H23NO7
  • Average mass485.485 Da
  • Monoisotopic mass485.147461 Da
  • ChemSpider ID4350341

More details:

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

2-Furancarboxylic acid, 4-[2-[2-(octahydro-1,3-dioxo-4,7-methano-2H-isoindol-2-yl)phenoxy]acetyl]phenyl ester [ACD/Index Name]
2-Furoate de 4-{2-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]déc-4-yl)phénoxy]acétyl}phényle [French] [ACD/IUPAC Name]
4-{[2-(3,5-Dioxo-4-azatricyclo[5.2.1.02,6]dec-4-yl)phenoxy]acetyl}phenyl 2-furoate [ACD/IUPAC Name]
4-{[2-(3,5-Dioxo-4-azatricyclo[5.2.1.02,6]dec-4-yl)phenoxy]acetyl}phenyl-2-furoat [German] [ACD/IUPAC Name]
4-{[2-(1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl)phenoxy]acetyl}phenyl furan-2-carboxylate
4-{2-[2-(1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl)phenoxy]acetyl}phenyl 2-furoate

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

Density: 1.4±0.1 g/cm3
Boiling Point: 749.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 109.2±3.0 kJ/mol
Flash Point: 406.8±32.9 °C
Index of Refraction: 1.631
Molar Refractivity: 126.1±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.80
ACD/LogD (pH 5.5): 3.94
ACD/BCF (pH 5.5): 584.66
ACD/KOC (pH 5.5): 3327.74
ACD/LogD (pH 7.4): 3.94
ACD/BCF (pH 7.4): 584.66
ACD/KOC (pH 7.4): 3327.75
Polar Surface Area: 103 Å2
Polarizability: 50.0±0.5 10-24cm3
Surface Tension: 57.6±3.0 dyne/cm
Molar Volume: 353.8±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) =  2.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  683.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.09E-016  (Modified Grain method)
    Subcooled liquid VP: 4.58E-013 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):  12.21
       log Kow used: 2.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.089715 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.140E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.18  (KowWin est)
  Log Kaw used:  -12.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.425
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8293
   Biowin2 (Non-Linear Model)     :   0.8797
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1859  (months      )
   Biowin4 (Primary Survey Model) :   3.4311  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1733
   Biowin6 (MITI Non-Linear Model):   0.0071
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4319
 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):  6.11E-011 Pa (4.58E-013 mm Hg)
  Log Koa (Koawin est  ): 14.425
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.91E+004 
       Octanol/air (Koa) model:  65.3 
   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 =  71.7570 E-12 cm3/molecule-sec
      Half-Life =     0.149 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.789 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  2.155E+004
      Log Koc:  4.334 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.136E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.939  days   
  Kb Half-Life at pH 7:      19.395  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.138 (BCF = 1.374)
       log Kow used: 2.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.281E+010  hours   (3.867E+009 days)
    Half-Life from Model Lake : 1.012E+012  hours   (4.219E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.45  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.35  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       0.086           3.58         1000       
   Water     23.5            1.44e+003    1000       
   Soil      76.3            2.88e+003    1000       
   Sediment  0.118           1.3e+004     0          
     Persistence Time: 1.41e+003 hr

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