ChemSpider 2D Image | 3(4'-Chlorophenyl)-4,6-dimethylcoumarin | C17H13ClO2

3(4'-Chlorophenyl)-4,6-dimethylcoumarin

  • Molecular FormulaC17H13ClO2
  • Average mass284.737 Da
  • Monoisotopic mass284.060394 Da
  • ChemSpider ID600178

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

2H-1-Benzopyran-2-one, 3-(4-chlorophenyl)-4,6-dimethyl- [ACD/Index Name]
3-(4-Chlorophenyl)-4,6-dimethyl-2H-chromen-2-one [ACD/IUPAC Name]
3-(4-Chlorophényl)-4,6-diméthyl-2H-chromén-2-one [French] [ACD/IUPAC Name]
3(4'-Chlorophenyl)-4,6-dimethylcoumarin
3-(4-Chlorphenyl)-4,6-dimethyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
3-(4???-Chlorophenyl)-4,6-dimethylcoumarin
3-(4?-Chlorophenyl)-4,6-dimethylcoumarin
3-(4’-Chlorophenyl)-4,6-dimethylcoumarin
3-(4-chlorophenyl)-4,6-dimethylchromen-2-one
3-(4'-Chlorophenyl)-4,6-dimethylcoumarin
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00057819 [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: 443.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.1±3.0 kJ/mol
Flash Point: 239.0±24.2 °C
Index of Refraction: 1.614
Molar Refractivity: 78.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.80
ACD/LogD (pH 5.5): 5.30
ACD/BCF (pH 5.5): 6254.30
ACD/KOC (pH 5.5): 18150.82
ACD/LogD (pH 7.4): 5.30
ACD/BCF (pH 7.4): 6254.30
ACD/KOC (pH 7.4): 18150.82
Polar Surface Area: 26 Å2
Polarizability: 31.2±0.5 10-24cm3
Surface Tension: 46.1±3.0 dyne/cm
Molar Volume: 225.5±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) =  5.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-007  (Modified Grain method)
    Subcooled liquid VP: 2.39E-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):  0.7833
       log Kow used: 5.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.23391 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.99E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.309E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.02  (KowWin est)
  Log Kaw used:  -4.787  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.807
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6584
   Biowin2 (Non-Linear Model)     :   0.8329
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4287  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4320  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3143
   Biowin6 (MITI Non-Linear Model):   0.0911
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5137
 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):  0.000319 Pa (2.39E-006 mm Hg)
  Log Koa (Koawin est  ): 9.807
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00941 
       Octanol/air (Koa) model:  0.00157 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.254 
       Mackay model           :  0.43 
       Octanol/air (Koa) model:  0.112 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.5767 E-12 cm3/molecule-sec
      Half-Life =     0.245 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.945 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): 0.342 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.494E+004
      Log Koc:  4.397 

 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 = 3.162 (BCF = 1453)
       log Kow used: 5.02 (estimated)

 Volatilization from Water:
    Henry LC:  3.99E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2478  hours   (103.2 days)
    Half-Life from Model Lake : 2.717E+004  hours   (1132 days)

 Removal In Wastewater Treatment:
    Total removal:              78.33  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.64  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       0.00549         0.163        1000       
   Water     11.6            900          1000       
   Soil      60.8            1.8e+003     1000       
   Sediment  27.6            8.1e+003     0          
     Persistence Time: 1.43e+003 hr




                    

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