ChemSpider 2D Image | 2-{[2-(2,3-Dihydro-1,4-benzodioxin-6-yl)ethyl]amino}-2-oxoethyl 5-(2-fluorophenyl)-2-furoate | C23H20FNO6

2-{[2-(2,3-Dihydro-1,4-benzodioxin-6-yl)ethyl]amino}-2-oxoethyl 5-(2-fluorophenyl)-2-furoate

  • Molecular FormulaC23H20FNO6
  • Average mass425.406 Da
  • Monoisotopic mass425.127472 Da
  • ChemSpider ID11780598

More details:

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

2-{[2-(2,3-Dihydro-1,4-benzodioxin-6-yl)ethyl]amino}-2-oxoethyl 5-(2-fluorophenyl)-2-furoate [ACD/IUPAC Name]
2-{[2-(2,3-Dihydro-1,4-benzodioxin-6-yl)ethyl]amino}-2-oxoethyl-5-(2-fluorphenyl)-2-furoat [German] [ACD/IUPAC Name]
2-Furancarboxylic acid, 5-(2-fluorophenyl)-, 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl ester [ACD/Index Name]
5-(2-Fluorophényl)-2-furoate de 2-{[2-(2,3-dihydro-1,4-benzodioxin-6-yl)éthyl]amino}-2-oxoéthyle [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 674.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.1±3.0 kJ/mol
Flash Point: 361.8±31.5 °C
Index of Refraction: 1.578
Molar Refractivity: 107.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.79
ACD/LogD (pH 5.5): 3.53
ACD/BCF (pH 5.5): 283.57
ACD/KOC (pH 5.5): 1982.53
ACD/LogD (pH 7.4): 3.53
ACD/BCF (pH 7.4): 283.57
ACD/KOC (pH 7.4): 1982.53
Polar Surface Area: 87 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 50.7±3.0 dyne/cm
Molar Volume: 324.7±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) =  2.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-012  (Modified Grain method)
    Subcooled liquid VP: 4.23E-010 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):  0.7924
       log Kow used: 2.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  83.118 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.54E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.211E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.71  (KowWin est)
  Log Kaw used:  -13.409  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.119
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0419
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7942  (months      )
   Biowin4 (Primary Survey Model) :   3.6792  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2845
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8079
 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):  5.64E-008 Pa (4.23E-010 mm Hg)
  Log Koa (Koawin est  ): 16.119
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  53.2 
       Octanol/air (Koa) model:  3.23E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.9980 E-12 cm3/molecule-sec
      Half-Life =     0.238 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.852 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    :  2.614E+004
      Log Koc:  4.417 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.432E-001  L/mol-sec
  Kb Half-Life at pH 8:      32.982  days   
  Kb Half-Life at pH 7:     329.824  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.385 (BCF = 24.27)
       log Kow used: 2.71 (estimated)

 Volatilization from Water:
    Henry LC:  9.54E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.267E+012  hours   (5.28E+010 days)
    Half-Life from Model Lake : 1.383E+013  hours   (5.761E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.86  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.75  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       1.78e-005       5.7          1000       
   Water     12.6            1.44e+003    1000       
   Soil      87.3            2.88e+003    1000       
   Sediment  0.164           1.3e+004     0          
     Persistence Time: 2.52e+003 hr

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