ChemSpider 2D Image | Nickel(II) acetylacetonate | C12H12O4

Nickel(II) acetylacetonate

  • Molecular FormulaC12H12O4
  • Average mass220.221 Da
  • Monoisotopic mass220.073563 Da
  • ChemSpider ID240839

More details:






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

Bicyclo[4.2.0]octa-1,3,5-trien-7,8-diyl-diacetat [German] [ACD/IUPAC Name]
Bicyclo[4.2.0]octa-1,3,5-triene-7,8-diol, diacetate [ACD/Index Name]
Bicyclo[4.2.0]octa-1,3,5-triene-7,8-diyl diacetate [ACD/IUPAC Name]
Diacétate de bicyclo[4.2.0]octa-1,3,5-triène-7,8-diyle [French] [ACD/IUPAC Name]
Nickel(II) acetylacetonate
52679-84-2 [RN]
52991-61-4 [RN]

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

NSC119092 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 308.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.9±3.0 kJ/mol
Flash Point: 151.5±26.3 °C
Index of Refraction: 1.546
Molar Refractivity: 56.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.45
ACD/LogD (pH 5.5): 2.03
ACD/BCF (pH 5.5): 20.70
ACD/KOC (pH 5.5): 304.54
ACD/LogD (pH 7.4): 2.03
ACD/BCF (pH 7.4): 20.70
ACD/KOC (pH 7.4): 304.54
Polar Surface Area: 53 Å2
Polarizability: 22.3±0.5 10-24cm3
Surface Tension: 45.1±5.0 dyne/cm
Molar Volume: 177.4±5.0 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) =  1.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  278.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  5.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00569  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  803.5
       log Kow used: 1.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  417.48 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.64E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.052E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.91  (KowWin est)
  Log Kaw used:  -6.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.084
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9911
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9929  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9879  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7586
   Biowin6 (MITI Non-Linear Model):   0.8913
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7051
 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):  0.797 Pa (0.00598 mm Hg)
  Log Koa (Koawin est  ): 8.084
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.76E-006 
       Octanol/air (Koa) model:  2.98E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000136 
       Mackay model           :  0.000301 
       Octanol/air (Koa) model:  0.00238 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.7891 E-12 cm3/molecule-sec
      Half-Life =     1.373 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.478 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000218 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  110.3
      Log Koc:  2.043 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.233E-001  L/mol-sec
  Kb Half-Life at pH 8:      65.081  days   
  Kb Half-Life at pH 7:       1.782  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.770 (BCF = 5.892)
       log Kow used: 1.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.64E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.298E+004  hours   (2208 days)
    Half-Life from Model Lake : 5.781E+005  hours   (2.409E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.17  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       0.283           33           1000       
   Water     24.8            360          1000       
   Soil      74.9            720          1000       
   Sediment  0.0797          3.24e+003    0          
     Persistence Time: 652 hr




                    

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