ChemSpider 2D Image | 3-(4-Chlorophenyl)-7-hydroxy-4-phenyl-2H-chromen-2-one | C21H13ClO3

3-(4-Chlorophenyl)-7-hydroxy-4-phenyl-2H-chromen-2-one

  • Molecular FormulaC21H13ClO3
  • Average mass348.779 Da
  • Monoisotopic mass348.055328 Da
  • ChemSpider ID4708239

More details:

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

2H-1-Benzopyran-2-one, 3-(4-chlorophenyl)-7-hydroxy-4-phenyl- [ACD/Index Name]
3-(4-Chlorophenyl)-7-hydroxy-4-phenyl-2H-chromen-2-one [ACD/IUPAC Name]
3-(4-Chlorophényl)-7-hydroxy-4-phényl-2H-chromén-2-one [French] [ACD/IUPAC Name]
3-(4-Chlorphenyl)-7-hydroxy-4-phenyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
262591-06-0 [RN]
3-(4???-Chlorophenyl)-7-hydroxy-4-phenylcoumarin
3-(4?-Chlorophenyl)-7-hydroxy-4-phenylcoumarin
3-(4’-Chlorophenyl)-7-hydroxy-4-phenylcoumarin
3-(4-chlorophenyl)-7-hydroxy-4-phenylchromen-2-one
3(4'-CHLOROPHENYL)-7-HYDROXY-4-PHENYLCOUMARIN
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 553.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.5±3.0 kJ/mol
Flash Point: 288.3±30.1 °C
Index of Refraction: 1.682
Molar Refractivity: 95.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.14
ACD/LogD (pH 5.5): 5.60
ACD/BCF (pH 5.5): 10540.24
ACD/KOC (pH 5.5): 26308.43
ACD/LogD (pH 7.4): 5.38
ACD/BCF (pH 7.4): 6331.68
ACD/KOC (pH 7.4): 15803.87
Polar Surface Area: 47 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 59.1±3.0 dyne/cm
Molar Volume: 251.8±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) =  4.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.16E-012  (Modified Grain method)
    Subcooled liquid VP: 1.14E-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):  4.162
       log Kow used: 4.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2988 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.010E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.40  (KowWin est)
  Log Kaw used:  -10.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.759
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8172
   Biowin2 (Non-Linear Model)     :   0.9441
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4404  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4527  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1872
   Biowin6 (MITI Non-Linear Model):   0.0327
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2406
 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):  1.52E-007 Pa (1.14E-009 mm Hg)
  Log Koa (Koawin est  ): 14.759
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  19.7 
       Octanol/air (Koa) model:  141 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.0774 E-12 cm3/molecule-sec
      Half-Life =     0.144 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.733 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   302.399994 E-17 cm3/molecule-sec
      Half-Life =     0.004 Days (at 7E11 mol/cm3)
      Half-Life =      5.457 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.818E+005
      Log Koc:  5.765 

 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 = 2.690 (BCF = 490)
       log Kow used: 4.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.022E+009  hours   (4.258E+007 days)
    Half-Life from Model Lake : 1.115E+010  hours   (4.645E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              50.68  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    50.20  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       0.00255         0.0886       1000       
   Water     14.1            900          1000       
   Soil      77.5            1.8e+003     1000       
   Sediment  8.41            8.1e+003     0          
     Persistence Time: 1.32e+003 hr

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