ChemSpider 2D Image | 7-Methoxy-4-({[3-(trifluoromethyl)phenyl]amino}methyl)-2H-chromen-2-one | C18H14F3NO3

7-Methoxy-4-({[3-(trifluoromethyl)phenyl]amino}methyl)-2H-chromen-2-one

  • Molecular FormulaC18H14F3NO3
  • Average mass349.304 Da
  • Monoisotopic mass349.092590 Da
  • ChemSpider ID1397546

More details:

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

2H-1-Benzopyran-2-one, 7-methoxy-4-[[[3-(trifluoromethyl)phenyl]amino]methyl]- [ACD/Index Name]
7-Methoxy-4-({[3-(trifluormethyl)phenyl]amino}methyl)-2H-chromen-2-on [German] [ACD/IUPAC Name]
7-Methoxy-4-({[3-(trifluoromethyl)phenyl]amino}methyl)-2H-chromen-2-one [ACD/IUPAC Name]
7-Méthoxy-4-({[3-(trifluorométhyl)phényl]amino}méthyl)-2H-chromén-2-one [French] [ACD/IUPAC Name]
7-methoxy-4-({[3-(trifluoromethyl)phenyl]amino}methyl)chromen-2-one
7-Methoxy-4-[(3-trifluoromethyl-phenylamino)-methyl]-chromen-2-one
7-methoxy-4-[[3-(trifluoromethyl)anilino]methyl]chromen-2-one
859110-16-0 [RN]

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

ZINC02120125 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 503.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.2±3.0 kJ/mol
    Flash Point: 258.2±30.1 °C
    Index of Refraction: 1.577
    Molar Refractivity: 85.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.49
    ACD/LogD (pH 5.5): 4.13
    ACD/BCF (pH 5.5): 805.76
    ACD/KOC (pH 5.5): 4182.94
    ACD/LogD (pH 7.4): 4.13
    ACD/BCF (pH 7.4): 808.21
    ACD/KOC (pH 7.4): 4195.68
    Polar Surface Area: 48 Å2
    Polarizability: 33.8±0.5 10-24cm3
    Surface Tension: 44.4±3.0 dyne/cm
    Molar Volume: 257.5±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) =  3.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.55E-008  (Modified Grain method)
    Subcooled liquid VP: 7.91E-007 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):  2.952
       log Kow used: 3.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.47543 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.18E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.970E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.89  (KowWin est)
  Log Kaw used:  -7.886  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.776
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1332
   Biowin2 (Non-Linear Model)     :   0.0392
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8614  (months      )
   Biowin4 (Primary Survey Model) :   3.2671  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2199
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1130
 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):  0.000105 Pa (7.91E-007 mm Hg)
  Log Koa (Koawin est  ): 11.776
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0284 
       Octanol/air (Koa) model:  0.147 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.507 
       Mackay model           :  0.695 
       Octanol/air (Koa) model:  0.921 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.2368 E-12 cm3/molecule-sec
      Half-Life =     0.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.909 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): 0.601 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.197E+004
      Log Koc:  4.078 

 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 = 2.299 (BCF = 199.1)
       log Kow used: 3.89 (estimated)

 Volatilization from Water:
    Henry LC:  3.18E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.441E+006  hours   (1.434E+005 days)
    Half-Life from Model Lake : 3.754E+007  hours   (1.564E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              25.31  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    25.02  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       0.00315         1.32         1000       
   Water     9.05            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  2.07            1.3e+004     0          
     Persistence Time: 2.73e+003 hr

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