Found 232 results

Search term: MF = 'C_{23}H_{22}F_{3}NO_{3}'
ChemSpider 2D Image | 8-(1-Azepanylmethyl)-7-hydroxy-3-phenyl-2-(trifluoromethyl)-4H-chromen-4-one | C23H22F3NO3

8-(1-Azepanylmethyl)-7-hydroxy-3-phenyl-2-(trifluoromethyl)-4H-chromen-4-one

  • Molecular FormulaC23H22F3NO3
  • Average mass417.421 Da
  • Monoisotopic mass417.155182 Da
  • ChemSpider ID4607566

More details:

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

4H-1-Benzopyran-4-one, 8-[(hexahydro-1H-azepin-1-yl)methyl]-7-hydroxy-3-phenyl-2-(trifluoromethyl)- [ACD/Index Name]
8-(1-Azepanylmethyl)-7-hydroxy-3-phenyl-2-(trifluormethyl)-4H-chromen-4-on [German] [ACD/IUPAC Name]
8-(1-Azepanylmethyl)-7-hydroxy-3-phenyl-2-(trifluoromethyl)-4H-chromen-4-one [ACD/IUPAC Name]
8-(1-Azépanylméthyl)-7-hydroxy-3-phényl-2-(trifluorométhyl)-4H-chromén-4-one [French] [ACD/IUPAC Name]
8-(azepan-1-ylmethyl)-7-hydroxy-3-phenyl-2-(trifluoromethyl)-4H-chromen-4-one
384366-75-0 [RN]
8-(azaperhydroepinylmethyl)-7-hydroxy-3-phenyl-2-(trifluoromethyl)chromen-4-one
8-(azepan-1-ium-1-ylmethyl)-4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-olate

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

AE-641/40794528 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 514.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.6±3.0 kJ/mol
    Flash Point: 264.9±30.1 °C
    Index of Refraction: 1.586
    Molar Refractivity: 105.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.09
    ACD/LogD (pH 5.5): 2.92
    ACD/BCF (pH 5.5): 23.93
    ACD/KOC (pH 5.5): 64.15
    ACD/LogD (pH 7.4): 3.42
    ACD/BCF (pH 7.4): 76.73
    ACD/KOC (pH 7.4): 205.70
    Polar Surface Area: 50 Å2
    Polarizability: 41.6±0.5 10-24cm3
    Surface Tension: 48.7±3.0 dyne/cm
    Molar Volume: 312.9±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) =  5.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.22E-011  (Modified Grain method)
    Subcooled liquid VP: 3.25E-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):  1.536
       log Kow used: 5.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.90901 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Phenols
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.48E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.151E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.60  (KowWin est)
  Log Kaw used:  -11.847  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.447
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2058
   Biowin2 (Non-Linear Model)     :   0.0018
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5067  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7826  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0650
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5492
 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):  4.33E-007 Pa (3.25E-009 mm Hg)
  Log Koa (Koawin est  ): 17.447
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.92 
       Octanol/air (Koa) model:  6.87E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 265.1064 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.049 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.573E+005
      Log Koc:  5.818 

 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 = 2.769 (BCF = 587.7)
       log Kow used: 5.60 (estimated)

 Volatilization from Water:
    Henry LC:  3.48E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.437E+010  hours   (1.432E+009 days)
    Half-Life from Model Lake :  3.75E+011  hours   (1.562E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              89.42  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.67  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       1.58e-005       0.707        1000       
   Water     1.79            4.32e+003    1000       
   Soil      68.4            8.64e+003    1000       
   Sediment  29.8            3.89e+004    0          
     Persistence Time: 1.15e+004 hr

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