ChemSpider 2D Image | 3-(4-Chlorophenyl)-8-[(diallylamino)methyl]-7-hydroxy-2-(trifluoromethyl)-4H-chromen-4-one | C23H19ClF3NO3

3-(4-Chlorophenyl)-8-[(diallylamino)methyl]-7-hydroxy-2-(trifluoromethyl)-4H-chromen-4-one

  • Molecular FormulaC23H19ClF3NO3
  • Average mass449.850 Da
  • Monoisotopic mass449.100555 Da
  • ChemSpider ID4611931

More details:






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

3-(4-Chlorophenyl)-8-[(diallylamino)methyl]-7-hydroxy-2-(trifluoromethyl)-4H-chromen-4-one [ACD/IUPAC Name]
3-(4-Chlorophényl)-8-[(diallylamino)méthyl]-7-hydroxy-2-(trifluorométhyl)-4H-chromén-4-one [French] [ACD/IUPAC Name]
3-(4-Chlorphenyl)-8-[(diallylamino)methyl]-7-hydroxy-2-(trifluormethyl)-4H-chromen-4-on [German] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 3-(4-chlorophenyl)-8-[(di-2-propen-1-ylamino)methyl]-7-hydroxy-2-(trifluoromethyl)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 512.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.4±3.0 kJ/mol
Flash Point: 264.0±30.1 °C
Index of Refraction: 1.584
Molar Refractivity: 111.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 7.58
ACD/LogD (pH 5.5): 5.22
ACD/BCF (pH 5.5): 2929.69
ACD/KOC (pH 5.5): 5099.27
ACD/LogD (pH 7.4): 5.20
ACD/BCF (pH 7.4): 2803.97
ACD/KOC (pH 7.4): 4880.45
Polar Surface Area: 50 Å2
Polarizability: 44.3±0.5 10-24cm3
Surface Tension: 46.6±3.0 dyne/cm
Molar Volume: 333.5±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) =  6.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.19E-011  (Modified Grain method)
    Subcooled liquid VP: 2.35E-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):  0.3711
       log Kow used: 6.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.033356 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 :   3.24E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.493E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.08  (KowWin est)
  Log Kaw used:  -11.878  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.958
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1202
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2065  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5655  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1459
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7433
 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):  3.13E-007 Pa (2.35E-009 mm Hg)
  Log Koa (Koawin est  ): 17.958
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.57 
       Octanol/air (Koa) model:  2.23E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 317.2986 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.271 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   128.399994 E-17 cm3/molecule-sec
      Half-Life =     0.009 Days (at 7E11 mol/cm3)
      Half-Life =     12.852 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.012E+006
      Log Koc:  6.005 

 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 = 3.142 (BCF = 1386)
       log Kow used: 6.08 (estimated)

 Volatilization from Water:
    Henry LC:  3.24E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.833E+010  hours   (1.597E+009 days)
    Half-Life from Model Lake : 4.181E+011  hours   (1.742E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              92.47  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.70  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       0.169        1000       
   Water     1.12            4.32e+003    1000       
   Soil      59.3            8.64e+003    1000       
   Sediment  39.6            3.89e+004    0          
     Persistence Time: 1.31e+004 hr




                    

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