ChemSpider 2D Image | 3-(4-Chlorophenyl)-7-methoxy-4-methyl-2H-chromen-2-one | C17H13ClO3

3-(4-Chlorophenyl)-7-methoxy-4-methyl-2H-chromen-2-one

  • Molecular FormulaC17H13ClO3
  • Average mass300.736 Da
  • Monoisotopic mass300.055328 Da
  • ChemSpider ID600320

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

2H-1-Benzopyran-2-one, 3-(4-chlorophenyl)-7-methoxy-4-methyl- [ACD/Index Name]
3-(4-Chlorophenyl)-7-methoxy-4-methyl-2H-chromen-2-one [ACD/IUPAC Name]
3-(4-Chlorophényl)-7-méthoxy-4-méthyl-2H-chromén-2-one [French] [ACD/IUPAC Name]
3-(4-Chlorphenyl)-7-methoxy-4-methyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
263364-67-6 [RN]
3-(4???-Chloropheny)-7-methoxy-4-methylcoumarin
3-(4?-Chloropheny)-7-methoxy-4-methylcoumarin
3-(4’-Chloropheny)-7-methoxy-4-methylcoumarin
3-(4-chlorophenyl)-7-methoxy-4-methylchromen-2-one
3-(4-Chloro-phenyl)-7-methoxy-4-methyl-chromen-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-087/42718144 [DBID]
ZINC00058001 [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: 466.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 72.8±3.0 kJ/mol
    Flash Point: 188.2±27.7 °C
    Index of Refraction: 1.607
    Molar Refractivity: 80.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.29
    ACD/LogD (pH 5.5): 5.12
    ACD/BCF (pH 5.5): 4560.53
    ACD/KOC (pH 5.5): 14478.25
    ACD/LogD (pH 7.4): 5.12
    ACD/BCF (pH 7.4): 4560.53
    ACD/KOC (pH 7.4): 14478.25
    Polar Surface Area: 36 Å2
    Polarizability: 31.9±0.5 10-24cm3
    Surface Tension: 46.1±3.0 dyne/cm
    Molar Volume: 233.2±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) =  4.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.25E-008  (Modified Grain method)
    Subcooled liquid VP: 1.21E-006 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):  1.583
       log Kow used: 4.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.38973 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.14E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.062E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.55  (KowWin est)
  Log Kaw used:  -6.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.608
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7280
   Biowin2 (Non-Linear Model)     :   0.9548
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4101  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5546  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4209
   Biowin6 (MITI Non-Linear Model):   0.1510
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0435
 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):  0.000161 Pa (1.21E-006 mm Hg)
  Log Koa (Koawin est  ): 10.608
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0186 
       Octanol/air (Koa) model:  0.00995 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.402 
       Mackay model           :  0.598 
       Octanol/air (Koa) model:  0.443 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.6058 E-12 cm3/molecule-sec
      Half-Life =     0.174 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.083 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   163.799988 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =     10.075 Min
   Fraction sorbed to airborne particulates (phi): 0.5 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.096E+004
      Log Koc:  4.040 

 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 = 2.803 (BCF = 635.5)
       log Kow used: 4.55 (estimated)

 Volatilization from Water:
    Henry LC:  2.14E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.745E+004  hours   (1977 days)
    Half-Life from Model Lake : 5.178E+005  hours   (2.157E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              58.63  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    58.09  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       0.00629         0.161        1000       
   Water     14.9            900          1000       
   Soil      72.6            1.8e+003     1000       
   Sediment  12.5            8.1e+003     0          
     Persistence Time: 1.21e+003 hr

    Click to predict properties on the Chemicalize site


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