ChemSpider 2D Image | N-(2-Fluorophenyl)-3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamide | C19H16FNO4

N-(2-Fluorophenyl)-3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamide

  • Molecular FormulaC19H16FNO4
  • Average mass341.333 Da
  • Monoisotopic mass341.106323 Da
  • ChemSpider ID4858115

More details:






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

2H-1-Benzopyran-3-propanamide, N-(2-fluorophenyl)-7-hydroxy-4-methyl-2-oxo- [ACD/Index Name]
N-(2-Fluorophenyl)-3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamide [ACD/IUPAC Name]
N-(2-Fluorophényl)-3-(7-hydroxy-4-méthyl-2-oxo-2H-chromén-3-yl)propanamide [French] [ACD/IUPAC Name]
N-(2-Fluorphenyl)-3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamid [German] [ACD/IUPAC Name]
902330-72-7 [RN]
c19h16fno4
N-(2-fluorophenyl)-3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanamide

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

Density: 1.4±0.1 g/cm3
Boiling Point: 607.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.6±3.0 kJ/mol
Flash Point: 321.3±31.5 °C
Index of Refraction: 1.633
Molar Refractivity: 89.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.65
ACD/LogD (pH 5.5): 3.39
ACD/BCF (pH 5.5): 222.66
ACD/KOC (pH 5.5): 1666.02
ACD/LogD (pH 7.4): 3.30
ACD/BCF (pH 7.4): 181.12
ACD/KOC (pH 7.4): 1355.23
Polar Surface Area: 76 Å2
Polarizability: 35.5±0.5 10-24cm3
Surface Tension: 56.8±3.0 dyne/cm
Molar Volume: 250.8±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) =  2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.26E-013  (Modified Grain method)
    Subcooled liquid VP: 1.06E-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):  186.2
       log Kow used: 2.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  103.69 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.31E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.269E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (KowWin est)
  Log Kaw used:  -14.025  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.545
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2752
   Biowin2 (Non-Linear Model)     :   0.0091
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1803  (months      )
   Biowin4 (Primary Survey Model) :   3.8428  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4054
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1748
 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):  1.41E-008 Pa (1.06E-010 mm Hg)
  Log Koa (Koawin est  ): 16.545
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  212 
       Octanol/air (Koa) model:  8.61E+003 
   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 =  79.7859 E-12 cm3/molecule-sec
      Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.609 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
   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    :  1.207E+004
      Log Koc:  4.082 

 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 = 1.242 (BCF = 17.47)
       log Kow used: 2.52 (estimated)

 Volatilization from Water:
    Henry LC:  2.31E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.683E+012  hours   (1.951E+011 days)
    Half-Life from Model Lake : 5.108E+013  hours   (2.128E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.15  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.05  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       1.75e-005       0.283        1000       
   Water     14.4            1.44e+003    1000       
   Soil      85.4            2.88e+003    1000       
   Sediment  0.129           1.3e+004     0          
     Persistence Time: 2.38e+003 hr




                    

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