ChemSpider 2D Image | 3-[(3-Methoxybenzyl)amino]-2-[4-(trifluoromethyl)phenyl]-1H-inden-1-one | C24H18F3NO2

3-[(3-Methoxybenzyl)amino]-2-[4-(trifluoromethyl)phenyl]-1H-inden-1-one

  • Molecular FormulaC24H18F3NO2
  • Average mass409.400 Da
  • Monoisotopic mass409.128967 Da
  • ChemSpider ID20248023

More details:






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

1H-Inden-1-one, 3-[[(3-methoxyphenyl)methyl]amino]-2-[4-(trifluoromethyl)phenyl]- [ACD/Index Name]
3-[(3-Methoxybenzyl)amino]-2-[4-(trifluormethyl)phenyl]-1H-inden-1-on [German] [ACD/IUPAC Name]
3-[(3-Methoxybenzyl)amino]-2-[4-(trifluoromethyl)phenyl]-1H-inden-1-one [ACD/IUPAC Name]
3-[(3-Méthoxybenzyl)amino]-2-[4-(trifluorométhyl)phényl]-1H-indén-1-one [French] [ACD/IUPAC Name]
3-{[(3-methoxyphenyl)methyl]amino}-2-[4-(trifluoromethyl)phenyl]-1H-inden-1-one
3-{[(3-METHOXYPHENYL)METHYL]AMINO}-2-[4-(TRIFLUOROMETHYL)PHENYL]INDEN-1-ONE

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

Density: 1.3±0.1 g/cm3
Boiling Point: 546.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.5±3.0 kJ/mol
Flash Point: 284.2±30.1 °C
Index of Refraction: 1.617
Molar Refractivity: 107.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.17
ACD/LogD (pH 5.5): 5.32
ACD/BCF (pH 5.5): 6536.31
ACD/KOC (pH 5.5): 18727.78
ACD/LogD (pH 7.4): 5.32
ACD/BCF (pH 7.4): 6542.59
ACD/KOC (pH 7.4): 18745.78
Polar Surface Area: 38 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 49.9±5.0 dyne/cm
Molar Volume: 306.5±5.0 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) =  5.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.7E-010  (Modified Grain method)
    Subcooled liquid VP: 5.65E-008 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):  0.3176
       log Kow used: 5.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0080946 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.23E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.136E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.78  (KowWin est)
  Log Kaw used:  -10.423  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.203
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3248
   Biowin2 (Non-Linear Model)     :   0.0038
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7253  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0808  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0641
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4326
 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):  7.53E-006 Pa (5.65E-008 mm Hg)
  Log Koa (Koawin est  ): 16.203
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.398 
       Octanol/air (Koa) model:  3.92E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.935 
       Mackay model           :  0.97 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.0896 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.457 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.952 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.35E+006
      Log Koc:  6.130 

 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 = 2.909 (BCF = 810.1)
       log Kow used: 5.78 (estimated)

 Volatilization from Water:
    Henry LC:  9.23E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.283E+009  hours   (5.348E+007 days)
    Half-Life from Model Lake :   1.4E+010  hours   (5.834E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              90.94  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.18  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       2.3e-005        0.794        1000       
   Water     1.49            4.32e+003    1000       
   Soil      64.5            8.64e+003    1000       
   Sediment  34              3.89e+004    0          
     Persistence Time: 1.22e+004 hr




                    

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