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Search term: HSOAIPRTHLEQFI (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 1,3,5,triacetylbenzene | C12H12O3

1,3,5,triacetylbenzene

  • Molecular FormulaC12H12O3
  • Average mass204.222 Da
  • Monoisotopic mass204.078644 Da
  • ChemSpider ID63099

More details:

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

1,1',1''-(Benzene-1,3,5-triyl)triethanone
1,1',1''-Benzene-1,3,5-triyltriethanone [ACD/IUPAC Name]
1,1',1''-Benzène-1,3,5-triyltriéthanone [French] [ACD/IUPAC Name]
1,1',1''-Benzol-1,3,5-triyltriethanon [German] [ACD/IUPAC Name]
1,3,5,triacetylbenzene
1,3,5-TRIACETYLBENZENE
212-302-1 [EINECS]
779-90-8 [RN]
Benzene, 1,3,5-triacetyl-
Ethanone, 1,1',1''-(1,3,5-benzenetriyl)tris-
More...

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

9K53727S7G [DBID]
AE-641/00125043 [DBID]
NSC61943 [DBID]
UNII:9K53727S7G [DBID]
UNII-9K53727S7G [DBID]
ZINC00332343 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 367.5±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.4±3.0 kJ/mol
Flash Point: 158.7±21.7 °C
Index of Refraction: 1.524
Molar Refractivity: 56.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.51
ACD/LogD (pH 5.5): 1.35
ACD/BCF (pH 5.5): 6.28
ACD/KOC (pH 5.5): 129.65
ACD/LogD (pH 7.4): 1.35
ACD/BCF (pH 7.4): 6.28
ACD/KOC (pH 7.4): 129.65
Polar Surface Area: 51 Å2
Polarizability: 22.3±0.5 10-24cm3
Surface Tension: 40.0±3.0 dyne/cm
Molar Volume: 184.0±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) =  1.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  322.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000106  (Modified Grain method)
    Subcooled liquid VP: 0.000583 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):  5440
       log Kow used: 1.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  93152 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.25E-011  atm-m3/mole
   Group Method:   4.55E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.236E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.03  (KowWin est)
  Log Kaw used:  -8.877  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.907
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6708
   Biowin2 (Non-Linear Model)     :   0.2226
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6804  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4864  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4837
   Biowin6 (MITI Non-Linear Model):   0.3891
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8646
 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):  0.0777 Pa (0.000583 mm Hg)
  Log Koa (Koawin est  ): 9.907
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.86E-005 
       Octanol/air (Koa) model:  0.00198 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00139 
       Mackay model           :  0.00308 
       Octanol/air (Koa) model:  0.137 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4520 E-12 cm3/molecule-sec
      Half-Life =    23.663 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00224 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  63.7
      Log Koc:  1.804 

 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 = -0.743 (BCF = 0.1806)
       log Kow used: 1.03 (estimated)

 Volatilization from Water:
    Henry LC:  4.55E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.839E+007  hours   (7.662E+005 days)
    Half-Life from Model Lake : 2.006E+008  hours   (8.359E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.000586        568          1000       
   Water     40.3            900          1000       
   Soil      59.6            1.8e+003     1000       
   Sediment  0.0856          8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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