ChemSpider 2D Image | 3,3-Dibenzyl-2,4-pentanedione | C19H20O2

3,3-Dibenzyl-2,4-pentanedione

  • Molecular FormulaC19H20O2
  • Average mass280.361 Da
  • Monoisotopic mass280.146332 Da
  • ChemSpider ID372037

More details:

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

2,4-Pentanedione, 3,3-bis(phenylmethyl)- [ACD/Index Name]
3,3-Dibenzyl-2,4-pentandion [German] [ACD/IUPAC Name]
3,3-Dibenzyl-2,4-pentanedione [ACD/IUPAC Name]
3,3-Dibenzyl-2,4-pentanedione [French] [ACD/IUPAC Name]
2,4-PENTANEDIONE,3,3-BIS(PHENYLMETHYL)-
3,3-bis(phenylmethyl)-2,4-pentandione
3,3-dibenzylpentane-2,4-dione
3,3-Dibenzyl-pentane-2,4-dione
53316-00-0 [RN]
AC1L9JDT
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-848/02245050 [DBID]
CBDivE_001929 [DBID]
NSC122257 [DBID]
ZINC00270748 [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: 391.6±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.1±3.0 kJ/mol
    Flash Point: 146.8±23.5 °C
    Index of Refraction: 1.556
    Molar Refractivity: 83.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.39
    ACD/LogD (pH 5.5): 3.59
    ACD/BCF (pH 5.5): 314.12
    ACD/KOC (pH 5.5): 2133.18
    ACD/LogD (pH 7.4): 3.59
    ACD/BCF (pH 7.4): 314.12
    ACD/KOC (pH 7.4): 2133.18
    Polar Surface Area: 34 Å2
    Polarizability: 33.1±0.5 10-24cm3
    Surface Tension: 41.7±3.0 dyne/cm
    Molar Volume: 259.8±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) =  4.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-006  (Modified Grain method)
    Subcooled liquid VP: 1.85E-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):  3.141
       log Kow used: 4.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.962 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.83E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.656E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.34  (KowWin est)
  Log Kaw used:  -7.805  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.145
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8093
   Biowin2 (Non-Linear Model)     :   0.7596
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2168  (months      )
   Biowin4 (Primary Survey Model) :   3.1181  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1527
   Biowin6 (MITI Non-Linear Model):   0.0751
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2026
 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):  0.00247 Pa (1.85E-005 mm Hg)
  Log Koa (Koawin est  ): 12.145
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00122 
       Octanol/air (Koa) model:  0.343 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0421 
       Mackay model           :  0.0887 
       Octanol/air (Koa) model:  0.965 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.1793 E-12 cm3/molecule-sec
      Half-Life =     0.623 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.471 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0654 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2939
      Log Koc:  3.468 

 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 = 2.641 (BCF = 437.6)
       log Kow used: 4.34 (estimated)

 Volatilization from Water:
    Henry LC:  3.83E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.56E+006  hours   (1.067E+005 days)
    Half-Life from Model Lake : 2.792E+007  hours   (1.163E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              47.43  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    46.97  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       0.0018          14.9         1000       
   Water     8.01            1.44e+003    1000       
   Soil      86.5            2.88e+003    1000       
   Sediment  5.44            1.3e+004     0          
     Persistence Time: 3.01e+003 hr

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