ChemSpider 2D Image | 8-{[Benzyl(ethyl)amino]methyl}-3-(4-chlorophenyl)-7-hydroxy-4H-chromen-4-one | C25H22ClNO3

8-{[Benzyl(ethyl)amino]methyl}-3-(4-chlorophenyl)-7-hydroxy-4H-chromen-4-one

  • Molecular FormulaC25H22ClNO3
  • Average mass419.900 Da
  • Monoisotopic mass419.128815 Da
  • ChemSpider ID4611254

More details:

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

4H-1-Benzopyran-4-one, 3-(4-chlorophenyl)-8-[[ethyl(phenylmethyl)amino]methyl]-7-hydroxy- [ACD/Index Name]
8-{[Benzyl(ethyl)amino]methyl}-3-(4-chlorophenyl)-7-hydroxy-4H-chromen-4-one [ACD/IUPAC Name]
8-{[Benzyl(éthyl)amino]méthyl}-3-(4-chlorophényl)-7-hydroxy-4H-chromén-4-one [French] [ACD/IUPAC Name]
8-{[Benzyl(ethyl)amino]methyl}-3-(4-chlorphenyl)-7-hydroxy-4H-chromen-4-on [German] [ACD/IUPAC Name]
3-(4-chlorophenyl)-8-{[ethylbenzylamino]methyl}-7-hydroxychromen-4-one
685134-86-5 [RN]
8-[[benzyl(ethyl)amino]methyl]-3-(4-chlorophenyl)-7-hydroxychromen-4-one
8-{[BENZYL(ETHYL)AMINO]METHYL}-3-(4-CHLOROPHENYL)-7-HYDROXYCHROMEN-4-ONE

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

NCGC00100553-01 [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: 583.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.4±3.0 kJ/mol
Flash Point: 306.7±30.1 °C
Index of Refraction: 1.650
Molar Refractivity: 118.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.89
ACD/LogD (pH 5.5): 3.63
ACD/BCF (pH 5.5): 121.37
ACD/KOC (pH 5.5): 318.52
ACD/LogD (pH 7.4): 4.13
ACD/BCF (pH 7.4): 377.58
ACD/KOC (pH 7.4): 990.92
Polar Surface Area: 50 Å2
Polarizability: 46.8±0.5 10-24cm3
Surface Tension: 56.5±3.0 dyne/cm
Molar Volume: 323.4±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) =  5.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.22E-013  (Modified Grain method)
    Subcooled liquid VP: 1.05E-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):  1.402
       log Kow used: 5.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14632 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 :   1.63E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.057E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.62  (KowWin est)
  Log Kaw used:  -14.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.796
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5426
   Biowin2 (Non-Linear Model)     :   0.0636
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8076  (months      )
   Biowin4 (Primary Survey Model) :   2.8880  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2035
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7475
 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):  1.4E-008 Pa (1.05E-010 mm Hg)
  Log Koa (Koawin est  ): 19.796
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  214 
       Octanol/air (Koa) model:  1.53E+007 
   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 = 322.7809 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.859 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.268E+006
      Log Koc:  6.103 

 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 = 2.791 (BCF = 618)
       log Kow used: 5.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.36E+012  hours   (3.067E+011 days)
    Half-Life from Model Lake :  8.03E+013  hours   (3.346E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              89.62  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.86  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       6.56e-006       0.61         1000       
   Water     3.58            1.44e+003    1000       
   Soil      58.1            2.88e+003    1000       
   Sediment  38.3            1.3e+004     0          
     Persistence Time: 4.52e+003 hr

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