ChemSpider 2D Image | 2-(2-Chlorophenyl)-5,7-dimethyl-4H-chromen-4-one | C17H13ClO2

2-(2-Chlorophenyl)-5,7-dimethyl-4H-chromen-4-one

  • Molecular FormulaC17H13ClO2
  • Average mass284.737 Da
  • Monoisotopic mass284.060394 Da
  • ChemSpider ID542960

More details:






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

2-(2-Chlorophenyl)-5,7-dimethyl-4H-chromen-4-one [ACD/IUPAC Name]
2-(2-Chlorophényl)-5,7-diméthyl-4H-chromén-4-one [French] [ACD/IUPAC Name]
2-(2-Chlorphenyl)-5,7-dimethyl-4H-chromen-4-on [German] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 2-(2-chlorophenyl)-5,7-dimethyl- [ACD/Index Name]
2-(2-CHLOROPHENYL)-5,7-DIMETHYLCHROMEN-4-ONE
Chromone, 2-(2-chlorophenyl)-5,7-dimethyl-

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

Maybridge4_003401 [DBID]
ZINC00078630 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 449.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.8±3.0 kJ/mol
Flash Point: 182.4±27.7 °C
Index of Refraction: 1.621
Molar Refractivity: 78.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.59
ACD/LogD (pH 5.5): 4.29
ACD/BCF (pH 5.5): 1076.32
ACD/KOC (pH 5.5): 5150.68
ACD/LogD (pH 7.4): 4.29
ACD/BCF (pH 7.4): 1076.32
ACD/KOC (pH 7.4): 5150.68
Polar Surface Area: 26 Å2
Polarizability: 31.2±0.5 10-24cm3
Surface Tension: 48.1±3.0 dyne/cm
Molar Volume: 223.8±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) =  5.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4E-007  (Modified Grain method)
    Subcooled liquid VP: 7.54E-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):  0.4971
       log Kow used: 5.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.076481 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.26E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.015E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.25  (KowWin est)
  Log Kaw used:  -5.875  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.125
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6776
   Biowin2 (Non-Linear Model)     :   0.4749
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1330  (months      )
   Biowin4 (Primary Survey Model) :   3.1894  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3226
   Biowin6 (MITI Non-Linear Model):   0.0836
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1697
 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):  0.00101 Pa (7.54E-006 mm Hg)
  Log Koa (Koawin est  ): 11.125
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00298 
       Octanol/air (Koa) model:  0.0327 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0973 
       Mackay model           :  0.193 
       Octanol/air (Koa) model:  0.724 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 165.5746 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.775 Hrs
   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
   Fraction sorbed to airborne particulates (phi): 0.145 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6533
      Log Koc:  3.815 

 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 = 2.500 (BCF = 316.5)
       log Kow used: 5.25 (estimated)

 Volatilization from Water:
    Henry LC:  3.26E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.031E+004  hours   (1263 days)
    Half-Life from Model Lake : 3.308E+005  hours   (1.378E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              84.19  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.47  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       0.016           0.974        1000       
   Water     6.9             1.44e+003    1000       
   Soil      57.2            2.88e+003    1000       
   Sediment  35.9            1.3e+004     0          
     Persistence Time: 2.62e+003 hr




                    

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