ChemSpider 2D Image | Phloroacetophenone | C8H8O4

Phloroacetophenone

  • Molecular FormulaC8H8O4
  • Average mass168.147 Da
  • Monoisotopic mass168.042252 Da
  • ChemSpider ID61386

More details:

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

1-(2,4,6-Trihydroxyphenyl)ethanon [German] [ACD/IUPAC Name]
1-(2,4,6-Trihydroxyphenyl)ethanone [ACD/IUPAC Name]
1-(2,4,6-Trihydroxyphenyl)-ethanone
1-(2,4,6-Trihydroxyphényl)éthanone [French] [ACD/IUPAC Name]
2,4,6-trihydroxyacetophenone
2',4',6'-Trihydroxyacetophenone
2',4',6'-Trihydroxyaceto-phenone
207-556-5 [EINECS]
480-66-0 [RN]
67471-34-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8L7XD8830T [DBID]
41711_FLUKA [DBID]
91928_FLUKA [DBID]
91930_FLUKA [DBID]
NSC 54927 [DBID]
NSC54927 [DBID]
PubChem Substance ID 24848183 [DBID]
SDCCGMLS-0066935.P001 [DBID]
SPBio_002177 [DBID]
Spectrum2_001989 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 333.2±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.9±3.0 kJ/mol
Flash Point: 169.5±18.8 °C
Index of Refraction: 1.641
Molar Refractivity: 41.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.07
ACD/LogD (pH 5.5): 1.66
ACD/BCF (pH 5.5): 10.84
ACD/KOC (pH 5.5): 191.32
ACD/LogD (pH 7.4): 1.51
ACD/BCF (pH 7.4): 7.55
ACD/KOC (pH 7.4): 133.32
Polar Surface Area: 78 Å2
Polarizability: 16.6±0.5 10-24cm3
Surface Tension: 71.0±3.0 dyne/cm
Molar Volume: 116.3±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) =  1.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  336.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.26E-006  (Modified Grain method)
    Subcooled liquid VP: 2.54E-005 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):  7103
       log Kow used: 1.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.8346e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E-011  atm-m3/mole
   Group Method:   2.03E-017  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.040E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.79  (KowWin est)
  Log Kaw used:  -9.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.935
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0218
   Biowin2 (Non-Linear Model)     :   0.9475
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9742  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7020  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5392
   Biowin6 (MITI Non-Linear Model):   0.5572
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4159
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00339 Pa (2.54E-005 mm Hg)
  Log Koa (Koawin est  ): 10.935
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000886 
       Octanol/air (Koa) model:  0.0211 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.031 
       Mackay model           :  0.0662 
       Octanol/air (Koa) model:  0.628 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.5220 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0486 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  204.5
      Log Koc:  2.311 

 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 = -0.164 (BCF = 0.6855)
       log Kow used: 1.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.75E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.338E+007  hours   (1.808E+006 days)
    Half-Life from Model Lake : 4.733E+008  hours   (1.972E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       0.00036         1.28         1000       
   Water     25.3            360          1000       
   Soil      74.6            720          1000       
   Sediment  0.0732          3.24e+003    0          
     Persistence Time: 684 hr

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