ChemSpider 2D Image | 3-(Phenylazo)-2,4-pentanedione | C11H12N2O2

3-(Phenylazo)-2,4-pentanedione

  • Molecular FormulaC11H12N2O2
  • Average mass204.225 Da
  • Monoisotopic mass204.089874 Da
  • ChemSpider ID82881
  • Double-bond stereo - Double-bond stereo


More details:






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

2,4-Pentanedione, 3-(phenylazo)-
2,4-Pentanedione, 3-[(E)-2-phenyldiazenyl]- [ACD/Index Name]
3-(Phenylazo)-2,4-pentanedione
3-(phenylazo)pentane-2,4-dione
3-[(E)-Phenyldiazenyl]-2,4-pentandion [German] [ACD/IUPAC Name]
3-[(E)-Phenyldiazenyl]-2,4-pentanedione [ACD/IUPAC Name]
3-[(E)-Phényldiazényl]-2,4-pentanedione [French] [ACD/IUPAC Name]
3-(2-phenyldiazen-1-yl)pentane-2,4-dione
3-(Phenyldiazenyl)-2,4-pentanedione [ACD/IUPAC Name]
3-(phenyldiazenyl)pentane-2,4-dione
More...

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

CBDivE_003814 [DBID]
NSC518715 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 269.2±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.7±3.0 kJ/mol
Flash Point: 107.9±29.9 °C
Index of Refraction: 1.547
Molar Refractivity: 58.1±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.17
ACD/LogD (pH 5.5): 2.62
ACD/BCF (pH 5.5): 56.91
ACD/KOC (pH 5.5): 622.63
ACD/LogD (pH 7.4): 2.09
ACD/BCF (pH 7.4): 17.03
ACD/KOC (pH 7.4): 186.36
Polar Surface Area: 59 Å2
Polarizability: 23.0±0.5 10-24cm3
Surface Tension: 39.6±7.0 dyne/cm
Molar Volume: 183.4±7.0 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) =  2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  309.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  59.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000568  (Modified Grain method)
    Subcooled liquid VP: 0.00119 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):  278.3
       log Kow used: 2.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10405 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.29E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.485E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.04  (KowWin est)
  Log Kaw used:  -7.665  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.705
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5502
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4245  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4607  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2854
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5317
 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):  0.159 Pa (0.00119 mm Hg)
  Log Koa (Koawin est  ): 9.705
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.89E-005 
       Octanol/air (Koa) model:  0.00124 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000682 
       Mackay model           :  0.00151 
       Octanol/air (Koa) model:  0.0905 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.0679 E-12 cm3/molecule-sec
      Half-Life =     5.172 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    62.068 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0011 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 1.000 (BCF = 10)
       log Kow used: 2.04 (estimated)

 Volatilization from Water:
    Henry LC:  5.29E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.582E+006  hours   (6.59E+004 days)
    Half-Life from Model Lake : 1.725E+007  hours   (7.189E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.19  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       0.005           124          1000       
   Water     22.3            900          1000       
   Soil      77.6            1.8e+003     1000       
   Sediment  0.0904          8.1e+003     0          
     Persistence Time: 1.44e+003 hr




                    

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