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ChemSpider 2D Image | 3-[4-Hydroxy-3,5-bis(2-methyl-2-propanyl)benzylidene]-2,4-pentanedione | C20H28O3

3-[4-Hydroxy-3,5-bis(2-methyl-2-propanyl)benzylidene]-2,4-pentanedione

  • Molecular FormulaC20H28O3
  • Average mass316.435 Da
  • Monoisotopic mass316.203857 Da
  • ChemSpider ID663170

More details:

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

2,4-Pentanedione, 3-[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methylene]- [ACD/Index Name]
3-[4-Hydroxy-3,5-bis(2-methyl-2-propanyl)benzyliden]-2,4-pentandion [German] [ACD/IUPAC Name]
3-[4-Hydroxy-3,5-bis(2-methyl-2-propanyl)benzylidene]-2,4-pentanedione [ACD/IUPAC Name]
3-[4-Hydroxy-3,5-bis(2-méthyl-2-propanyl)benzylidène]-2,4-pentanedione [French] [ACD/IUPAC Name]
3-(3,5-di-tert-butyl-4-hydroxybenzylidene)-2,4-pentanedione
3-{[3,5-bis(tert-butyl)-4-hydroxyphenyl]methylene}pentane-2,4-dione

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

BIM-0017197.P001 [DBID]
CBMicro_017227 [DBID]
ZINC00220322 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 442.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.7±3.0 kJ/mol
Flash Point: 235.4±25.2 °C
Index of Refraction: 1.531
Molar Refractivity: 94.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.51
ACD/LogD (pH 5.5): 4.74
ACD/BCF (pH 5.5): 2339.44
ACD/KOC (pH 5.5): 8978.49
ACD/LogD (pH 7.4): 4.74
ACD/BCF (pH 7.4): 2335.65
ACD/KOC (pH 7.4): 8963.96
Polar Surface Area: 54 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 35.6±3.0 dyne/cm
Molar Volume: 305.8±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) =  4.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.32E-008  (Modified Grain method)
    Subcooled liquid VP: 1.19E-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):  12.04
       log Kow used: 4.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1998 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Diketones
       Phenols
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.44E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.840E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.09  (KowWin est)
  Log Kaw used:  -10.852  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.942
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3585
   Biowin2 (Non-Linear Model)     :   0.0072
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0871  (months      )
   Biowin4 (Primary Survey Model) :   3.0796  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2316
   Biowin6 (MITI Non-Linear Model):   0.0380
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4364
 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):  0.000159 Pa (1.19E-006 mm Hg)
  Log Koa (Koawin est  ): 14.942
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0189 
       Octanol/air (Koa) model:  215 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.406 
       Mackay model           :  0.602 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.8622 E-12 cm3/molecule-sec
      Half-Life =     0.137 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.648 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    15.309000 E-17 cm3/molecule-sec
      Half-Life =     0.075 Days (at 7E11 mol/cm3)
      Half-Life =      1.797 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.504 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3771
      Log Koc:  3.576 

 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 = 1.998 (BCF = 99.64)
       log Kow used: 4.09 (estimated)

 Volatilization from Water:
    Henry LC:  3.44E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.028E+009  hours   (1.262E+008 days)
    Half-Life from Model Lake : 3.303E+010  hours   (1.376E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              34.34  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.98  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       2.92e-006       1.16         1000       
   Water     8.37            1.44e+003    1000       
   Soil      88.5            2.88e+003    1000       
   Sediment  3.13            1.3e+004     0          
     Persistence Time: 2.95e+003 hr

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