ChemSpider 2D Image | MFCD00498164 | C14H11ClO4

MFCD00498164

  • Molecular FormulaC14H11ClO4
  • Average mass278.688 Da
  • Monoisotopic mass278.034576 Da
  • ChemSpider ID515267

More details:






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

15485-68-4 [RN]
2-(4-Chlorophenyl)-1-(2,4,6-trihydroxyphenyl)ethanone [ACD/IUPAC Name]
2-(4-Chlorophényl)-1-(2,4,6-trihydroxyphényl)éthanone [French] [ACD/IUPAC Name]
2-(4-Chlorphenyl)-1-(2,4,6-trihydroxyphenyl)ethanon [German] [ACD/IUPAC Name]
Ethanone, 2-(4-chlorophenyl)-1-(2,4,6-trihydroxyphenyl)- [ACD/Index Name]
MFCD00498164
2(4?-Chlorophenyl)-2?,4?,6?-trihydroxyacetophenone
2-(4-chlorophenyl)-1-(2,4,6-trihydroxyphenyl)ethan-1-one
2,4,5-Trihydroxyphenyl-p-chlorobenzylketone
AC1LC1KE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00058162 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 467.2±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.7±3.0 kJ/mol
Flash Point: 236.4±20.1 °C
Index of Refraction: 1.679
Molar Refractivity: 71.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.18
ACD/LogD (pH 5.5): 3.79
ACD/BCF (pH 5.5): 442.02
ACD/KOC (pH 5.5): 2696.31
ACD/LogD (pH 7.4): 3.18
ACD/BCF (pH 7.4): 108.20
ACD/KOC (pH 7.4): 659.99
Polar Surface Area: 78 Å2
Polarizability: 28.3±0.5 10-24cm3
Surface Tension: 69.5±3.0 dyne/cm
Molar Volume: 188.9±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) =  4.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.06E-010  (Modified Grain method)
    Subcooled liquid VP: 3.26E-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):  18.08
       log Kow used: 4.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1093.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.432E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.14  (KowWin est)
  Log Kaw used:  -10.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.507
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8414
   Biowin2 (Non-Linear Model)     :   0.4714
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4485  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3086  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1932
   Biowin6 (MITI Non-Linear Model):   0.0550
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4103
 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):  4.35E-006 Pa (3.26E-008 mm Hg)
  Log Koa (Koawin est  ): 14.507
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.69 
       Octanol/air (Koa) model:  78.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.961 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.1205 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.638 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.396E+004
      Log Koc:  4.145 

 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 = 1.647 (BCF = 44.39)
       log Kow used: 4.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.309E+008  hours   (3.879E+007 days)
    Half-Life from Model Lake : 1.015E+010  hours   (4.231E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              36.84  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    36.46  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       0.00026         1.28         1000       
   Water     10.8            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  3.52            8.1e+003     0          
     Persistence Time: 1.9e+003 hr




                    

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