ChemSpider 2D Image | 1-Phenyl-1,3-butanedione | C10H10O2

1-Phenyl-1,3-butanedione

  • Molecular FormulaC10H10O2
  • Average mass162.185 Da
  • Monoisotopic mass162.068085 Da
  • ChemSpider ID6898

More details:






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

1-Phenyl-1,3-butanedione [ACD/IUPAC Name]
1-Benzoylacetone
1,3-Butanedione, 1-phenyl- [ACD/Index Name]
1-Phenyl-1,3-butandion [German] [ACD/IUPAC Name]
1-Phenyl-1,3-butanedion
1-Phényl-1,3-butanedione [French] [ACD/IUPAC Name]
1-Phenylbutane-1,3-dione
202-286-4 [EINECS]
93-91-4 [RN]
benzoyl acetone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00008786 [DBID]
12830_FLUKA [DBID]
AI3-10572 [DBID]
B11907_ALDRICH [DBID]
BRN 0742413 [DBID]
NSC 4015 [DBID]
NSC100655 [DBID]
NSC4015 [DBID]
NSC404283 [DBID]
NSC405722 [DBID]
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 262.2±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.0±3.0 kJ/mol
Flash Point: 96.9±16.8 °C
Index of Refraction: 1.515
Molar Refractivity: 45.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.52
ACD/LogD (pH 5.5): 2.05
ACD/BCF (pH 5.5): 21.18
ACD/KOC (pH 5.5): 309.48
ACD/LogD (pH 7.4): 2.03
ACD/BCF (pH 7.4): 20.16
ACD/KOC (pH 7.4): 294.62
Polar Surface Area: 34 Å2
Polarizability: 18.1±0.5 10-24cm3
Surface Tension: 38.8±3.0 dyne/cm
Molar Volume: 151.1±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) =  0.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  263.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  47.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00759  (Modified Grain method)
    MP  (exp database):  56 deg C
    BP  (exp database):  261.5 deg C
    Subcooled liquid VP: 0.0147 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):  2.031e+004
       log Kow used: 0.61 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  383 mg/L (25 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27461 mg/L
    Wat Sol (Exper. database match) =  383.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.60E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.975E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.61  (KowWin est)
  Log Kaw used:  -6.569  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.179
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8121
   Biowin2 (Non-Linear Model)     :   0.8318
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8178  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5742  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5560
   Biowin6 (MITI Non-Linear Model):   0.6364
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2602
 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):  1.96 Pa (0.0147 mm Hg)
  Log Koa (Koawin est  ): 7.179
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.53E-006 
       Octanol/air (Koa) model:  3.71E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.53E-005 
       Mackay model           :  0.000122 
       Octanol/air (Koa) model:  0.000296 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.4048 E-12 cm3/molecule-sec
      Half-Life =     4.448 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    53.372 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.89E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.39
      Log Koc:  1.158 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.61 (estimated)

 Volatilization from Water:
    Henry LC:  6.6E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.13E+005  hours   (4707 days)
    Half-Life from Model Lake : 1.233E+006  hours   (5.136E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.149           107          1000       
   Water     37.2            360          1000       
   Soil      62.6            720          1000       
   Sediment  0.0706          3.24e+003    0          
     Persistence Time: 583 hr




                    

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