ChemSpider 2D Image | diacetylphloroglucinol | C10H10O5

diacetylphloroglucinol

  • Molecular FormulaC10H10O5
  • Average mass210.183 Da
  • Monoisotopic mass210.052826 Da
  • ChemSpider ID15687

More details:

Featured data source
Natural Product Updates

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

1,1'-(2,4,6-Trihydroxy-1,3-phenylen)diethanon [German] [ACD/IUPAC Name]
1,1'-(2,4,6-Trihydroxy-1,3-phenylene)diethanone [ACD/IUPAC Name]
1,1'-(2,4,6-Trihydroxy-1,3-phénylène)diéthanone [French] [ACD/IUPAC Name]
1,1'-(2,4,6-trihydroxybenzene-1,3-diyl)diethanone
2,4-Diacetylphloroglucinol
2161-86-6 [RN]
diacetylphloroglucinol
Ethanone, 1,1'-(2,4,6-trihydroxy-1,3-phenylene)bis- [ACD/Index Name]
"2,4-DIACETYLPHLOROGLUCINOL"
[2161-86-6] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8XV4YYO3WN [DBID]
BRN 1881572 [DBID]
CCRIS 4693 [DBID]
UNII:8XV4YYO3WN [DBID]
UNII-8XV4YYO3WN [DBID]
ZINC00157843 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 374.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.7±3.0 kJ/mol
Flash Point: 194.6±24.4 °C
Index of Refraction: 1.621
Molar Refractivity: 52.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.40
ACD/LogD (pH 5.5): 3.15
ACD/BCF (pH 5.5): 146.32
ACD/KOC (pH 5.5): 1232.22
ACD/LogD (pH 7.4): 2.96
ACD/BCF (pH 7.4): 94.85
ACD/KOC (pH 7.4): 798.79
Polar Surface Area: 95 Å2
Polarizability: 20.6±0.5 10-24cm3
Surface Tension: 66.9±3.0 dyne/cm
Molar Volume: 147.8±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) =  3.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  382.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.86E-008  (Modified Grain method)
    Subcooled liquid VP: 1.34E-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):  387.3
       log Kow used: 3.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.02E-011  atm-m3/mole
   Group Method:   4.15E-020  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.185E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.02  (KowWin est)
  Log Kaw used:  -8.784  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.804
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0086
   Biowin2 (Non-Linear Model)     :   0.8634
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8589  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6191  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5240
   Biowin6 (MITI Non-Linear Model):   0.4376
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0399
 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):  0.000179 Pa (1.34E-006 mm Hg)
  Log Koa (Koawin est  ): 11.804
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0168 
       Octanol/air (Koa) model:  0.156 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.378 
       Mackay model           :  0.573 
       Octanol/air (Koa) model:  0.926 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.6240 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): 0.475 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  59.51
      Log Koc:  1.775 

 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 = 0.787 (BCF = 6.118)
       log Kow used: 3.02 (estimated)

 Volatilization from Water:
    Henry LC:  4.02E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.112E+007  hours   (8.798E+005 days)
    Half-Life from Model Lake : 2.303E+008  hours   (9.598E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               5.86  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.74  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       0.00122         1.28         1000       
   Water     16.9            360          1000       
   Soil      82.8            720          1000       
   Sediment  0.293           3.24e+003    0          
     Persistence Time: 770 hr

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