ChemSpider 2D Image | MFCD07778580 | C15H13ClO4

MFCD07778580

  • Molecular FormulaC15H13ClO4
  • Average mass292.714 Da
  • Monoisotopic mass292.050232 Da
  • ChemSpider ID9452788

More details:

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

1-(5-Chlor-2,4-dihydroxyphenyl)-2-(4-methoxyphenyl)ethanon [German] [ACD/IUPAC Name]
1-(5-Chloro-2,4-dihydroxyphenyl)-2-(4-methoxyphenyl)ethanone [ACD/IUPAC Name]
1-(5-Chloro-2,4-dihydroxyphényl)-2-(4-méthoxyphényl)éthanone [French] [ACD/IUPAC Name]
5'-Chloro-2',4'-dihydroxy-2-(4'-methoxyphenyl)acetophenone
Ethanone, 1-(5-chloro-2,4-dihydroxyphenyl)-2-(4-methoxyphenyl)- [ACD/Index Name]
MFCD07778580
5'-CHLORO-2',4'-DIHYDROXY-2(4'-METHOXYPHENYL)ACETOPHENONE
FJ4

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 489.5±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.5±3.0 kJ/mol
Flash Point: 249.8±22.9 °C
Index of Refraction: 1.628
Molar Refractivity: 76.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.32
ACD/LogD (pH 5.5): 4.24
ACD/BCF (pH 5.5): 947.91
ACD/KOC (pH 5.5): 4517.99
ACD/LogD (pH 7.4): 3.12
ACD/BCF (pH 7.4): 72.73
ACD/KOC (pH 7.4): 346.64
Polar Surface Area: 67 Å2
Polarizability: 30.2±0.5 10-24cm3
Surface Tension: 56.2±3.0 dyne/cm
Molar Volume: 214.5±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) =  3.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-009  (Modified Grain method)
    Subcooled liquid VP: 6.81E-008 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):  22.95
       log Kow used: 3.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  864.43 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.73E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.853E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.92  (KowWin est)
  Log Kaw used:  -10.714  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.634
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8508
   Biowin2 (Non-Linear Model)     :   0.7362
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3030  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3258  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2829
   Biowin6 (MITI Non-Linear Model):   0.0835
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3926
 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):  9.08E-006 Pa (6.81E-008 mm Hg)
  Log Koa (Koawin est  ): 14.634
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.33 
       Octanol/air (Koa) model:  106 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.923 
       Mackay model           :  0.964 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 179.6231 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.715 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.943 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6135
      Log Koc:  3.788 

 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 = 1.481 (BCF = 30.27)
       log Kow used: 3.92 (estimated)

 Volatilization from Water:
    Henry LC:  4.73E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.118E+009  hours   (8.824E+007 days)
    Half-Life from Model Lake :  2.31E+010  hours   (9.626E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              26.55  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    26.26  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       5.76e-005       1.43         1000       
   Water     11.1            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  2.16            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

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