ChemSpider 2D Image | N-[2-(2-Fluorophenyl)ethyl]-2-(2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)acetamide | C25H24FNO4

N-[2-(2-Fluorophenyl)ethyl]-2-(2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)acetamide

  • Molecular FormulaC25H24FNO4
  • Average mass421.461 Da
  • Monoisotopic mass421.168945 Da
  • ChemSpider ID5891318

More details:






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

7H-Furo[3,2-g][1]benzopyran-6-acetamide, N-[2-(2-fluorophenyl)ethyl]-2,3,5,9-tetramethyl-7-oxo- [ACD/Index Name]
N-[2-(2-Fluorophenyl)ethyl]-2-(2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)acetamide [ACD/IUPAC Name]
N-[2-(2-Fluorophényl)éthyl]-2-(2,3,5,9-tétraméthyl-7-oxo-7H-furo[3,2-g]chromén-6-yl)acétamide [French] [ACD/IUPAC Name]
N-[2-(2-Fluorphenyl)ethyl]-2-(2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)acetamid [German] [ACD/IUPAC Name]
887687-47-0 [RN]
c25h24fno4
N-[2-(2-Fluoro-phenyl)-ethyl]-2-(2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)-acetamide
N-[2-(2-fluorophenyl)ethyl]-2-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)acetamide
N-[2-(2-fluorophenyl)ethyl]-2-(4,6,7,9-tetramethyl-2-oxofurano[3,2-g]chromen-3-yl)acetamide

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

ZINC05235704 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 654.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.4±3.0 kJ/mol
Flash Point: 349.8±31.5 °C
Index of Refraction: 1.596
Molar Refractivity: 115.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.58
ACD/LogD (pH 5.5): 4.63
ACD/BCF (pH 5.5): 1954.84
ACD/KOC (pH 5.5): 7895.41
ACD/LogD (pH 7.4): 4.63
ACD/BCF (pH 7.4): 1954.84
ACD/KOC (pH 7.4): 7895.42
Polar Surface Area: 69 Å2
Polarizability: 45.9±0.5 10-24cm3
Surface Tension: 46.4±3.0 dyne/cm
Molar Volume: 340.2±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) =  5.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  617.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.63E-014  (Modified Grain method)
    Subcooled liquid VP: 2.58E-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):  0.03266
       log Kow used: 5.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.048775 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.32E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.560E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.67  (KowWin est)
  Log Kaw used:  -11.419  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.089
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3399
   Biowin2 (Non-Linear Model)     :   0.0118
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6474  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4134  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1550
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3018
 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):  3.44E-009 Pa (2.58E-011 mm Hg)
  Log Koa (Koawin est  ): 17.089
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  872 
       Octanol/air (Koa) model:  3.01E+004 
   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 = 228.8137 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.561 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   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    :  1.716E+006
      Log Koc:  6.235 

 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 = 3.663 (BCF = 4597)
       log Kow used: 5.67 (estimated)

 Volatilization from Water:
    Henry LC:  9.32E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.29E+010  hours   (5.374E+008 days)
    Half-Life from Model Lake : 1.407E+011  hours   (5.862E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              90.08  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.33  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       0.00123         0.243        1000       
   Water     2.19            4.32e+003    1000       
   Soil      56.4            8.64e+003    1000       
   Sediment  41.4            3.89e+004    0          
     Persistence Time: 8.23e+003 hr




                    

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