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Search term: MF = 'C_{26}H_{24}FNO_{2}'
ChemSpider 2D Image | 4-({[(4-Fluorophenyl)(phenyl)methyl](methyl)amino}methyl)-7,8-dimethyl-2H-chromen-2-one | C26H24FNO2

4-({[(4-Fluorophenyl)(phenyl)methyl](methyl)amino}methyl)-7,8-dimethyl-2H-chromen-2-one

  • Molecular FormulaC26H24FNO2
  • Average mass401.473 Da
  • Monoisotopic mass401.179108 Da
  • ChemSpider ID11787994

More details:

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

2H-1-Benzopyran-2-one, 4-[[[(4-fluorophenyl)phenylmethyl]methylamino]methyl]-7,8-dimethyl- [ACD/Index Name]
4-({[(4-Fluorophenyl)(phenyl)methyl](methyl)amino}methyl)-7,8-dimethyl-2H-chromen-2-one [ACD/IUPAC Name]
4-({[(4-Fluorophényl)(phényl)méthyl](méthyl)amino}méthyl)-7,8-diméthyl-2H-chromén-2-one [French] [ACD/IUPAC Name]
4-({[(4-Fluorphenyl)(phenyl)methyl](methyl)amino}methyl)-7,8-dimethyl-2H-chromen-2-on [German] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 524.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.8±3.0 kJ/mol
Flash Point: 271.0±30.1 °C
Index of Refraction: 1.603
Molar Refractivity: 116.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.79
ACD/LogD (pH 5.5): 4.71
ACD/BCF (pH 5.5): 1046.64
ACD/KOC (pH 5.5): 2043.39
ACD/LogD (pH 7.4): 5.98
ACD/BCF (pH 7.4): 19464.46
ACD/KOC (pH 7.4): 38001.16
Polar Surface Area: 30 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 45.7±3.0 dyne/cm
Molar Volume: 337.7±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) =  5.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.95E-011  (Modified Grain method)
    Subcooled liquid VP: 6.34E-009 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):  0.2776
       log Kow used: 5.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.020095 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.00E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.420E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.90  (KowWin est)
  Log Kaw used:  -8.689  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.589
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0472
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6627  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0907  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0136
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7360
 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):  8.45E-007 Pa (6.34E-009 mm Hg)
  Log Koa (Koawin est  ): 14.589
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.55 
       Octanol/air (Koa) model:  95.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 138.2954 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.928 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.145E+006
      Log Koc:  6.617 

 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 = 3.846 (BCF = 7007)
       log Kow used: 5.90 (estimated)

 Volatilization from Water:
    Henry LC:  5E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.346E+007  hours   (9.776E+005 days)
    Half-Life from Model Lake :  2.56E+008  hours   (1.066E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              91.68  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.91  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       0.00349         0.966        1000       
   Water     1.62            4.32e+003    1000       
   Soil      53.7            8.64e+003    1000       
   Sediment  44.7            3.89e+004    0          
     Persistence Time: 9.6e+003 hr

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