ChemSpider 2D Image | 3-(4-Chloro-3-methylphenoxy)-7-hydroxy-8-(4-morpholinylmethyl)-2-(trifluoromethyl)-4H-chromen-4-one | C22H19ClF3NO5

3-(4-Chloro-3-methylphenoxy)-7-hydroxy-8-(4-morpholinylmethyl)-2-(trifluoromethyl)-4H-chromen-4-one

  • Molecular FormulaC22H19ClF3NO5
  • Average mass469.838 Da
  • Monoisotopic mass469.090393 Da
  • ChemSpider ID4567689

More details:

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

3-(4-Chlor-3-methylphenoxy)-7-hydroxy-8-(4-morpholinylmethyl)-2-(trifluormethyl)-4H-chromen-4-on [German] [ACD/IUPAC Name]
3-(4-Chloro-3-methylphenoxy)-7-hydroxy-8-(4-morpholinylmethyl)-2-(trifluoromethyl)-4H-chromen-4-one [ACD/IUPAC Name]
3-(4-Chloro-3-méthylphénoxy)-7-hydroxy-8-(4-morpholinylméthyl)-2-(trifluorométhyl)-4H-chromén-4-one [French] [ACD/IUPAC Name]
3-(4-Chloro-3-methylphenoxy)-7-hydroxy-8-(morpholin-4-ylmethyl)-2-(trifluoromethyl)-4H-chromen-4-one
4H-1-Benzopyran-4-one, 3-(4-chloro-3-methylphenoxy)-7-hydroxy-8-(4-morpholinylmethyl)-2-(trifluoromethyl)- [ACD/Index Name]
MFCD04066771 [MDL number]
3-(4-Chloro-3-methylphenoxy)-7-hydroxy-8-(morpholin-4-ylmethyl)-2-(trifluorome thyl)chromen-4-one
3-(4-chloro-3-methylphenoxy)-7-hydroxy-8-(morpholin-4-ylmethyl)-2-(trifluoromethyl)chromen-4-one
3-(4-chloro-3-methylphenoxy)-7-hydroxy-8-[(morpholin-4-yl)methyl]-2-(trifluoromethyl)-4H-chromen-4-one
685861-40-9 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 538.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.6±3.0 kJ/mol
    Flash Point: 279.4±30.1 °C
    Index of Refraction: 1.597
    Molar Refractivity: 109.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.70
    ACD/LogD (pH 5.5): 3.90
    ACD/BCF (pH 5.5): 363.55
    ACD/KOC (pH 5.5): 1471.98
    ACD/LogD (pH 7.4): 3.44
    ACD/BCF (pH 7.4): 127.21
    ACD/KOC (pH 7.4): 515.08
    Polar Surface Area: 68 Å2
    Polarizability: 43.2±0.5 10-24cm3
    Surface Tension: 53.0±3.0 dyne/cm
    Molar Volume: 319.7±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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.62E-012  (Modified Grain method)
    Subcooled liquid VP: 4.03E-010 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):  14.08
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.4513 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 :   7.72E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.150E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -13.501  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.581
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2905
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0206  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5356  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0325
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1897
 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):  5.37E-008 Pa (4.03E-010 mm Hg)
  Log Koa (Koawin est  ): 17.581
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  55.8 
       Octanol/air (Koa) model:  9.35E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 322.2812 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.896 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    52.500000 E-17 cm3/molecule-sec
      Half-Life =     0.022 Days (at 7E11 mol/cm3)
      Half-Life =     31.433 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.254E+004
      Log Koc:  4.353 

 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 = 1.604 (BCF = 40.16)
       log Kow used: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  7.72E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.644E+012  hours   (6.85E+010 days)
    Half-Life from Model Lake : 1.793E+013  hours   (7.472E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              33.85  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.50  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       4.28e-006       0.316        1000       
   Water     3.98            4.32e+003    1000       
   Soil      93.9            8.64e+003    1000       
   Sediment  2.11            3.89e+004    0          
     Persistence Time: 8.17e+003 hr

    Click to predict properties on the Chemicalize site


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