ChemSpider 2D Image | 2-Acetyl-1,4-phenylene diisonicotinate | C20H14N2O5

2-Acetyl-1,4-phenylene diisonicotinate

  • Molecular FormulaC20H14N2O5
  • Average mass362.336 Da
  • Monoisotopic mass362.090271 Da
  • ChemSpider ID1008737

More details:

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

2-Acetyl-1,4-phenylen-diisonicotinat [German] [ACD/IUPAC Name]
2-Acetyl-1,4-phenylene diisonicotinate [ACD/IUPAC Name]
4-pyridinecarboxylic acid, 2-acetyl-1,4-phenylene ester [ACD/Index Name]
Diisonicotinate de 2-acétyl-1,4-phénylène [French] [ACD/IUPAC Name]
1008737-00-5 [RN]
2-acetyl-4-(4-pyridylcarbonyloxy)phenyl pyridine-4-carboxylate
686311-94-4 [RN]

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

MLS000049125 [DBID]
SMR000074447 [DBID]
ZINC00958667 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 611.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 90.7±3.0 kJ/mol
Flash Point: 323.4±31.5 °C
Index of Refraction: 1.615
Molar Refractivity: 95.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.04
ACD/LogD (pH 5.5): 2.30
ACD/BCF (pH 5.5): 32.63
ACD/KOC (pH 5.5): 421.36
ACD/LogD (pH 7.4): 2.30
ACD/BCF (pH 7.4): 32.74
ACD/KOC (pH 7.4): 422.77
Polar Surface Area: 95 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 57.6±3.0 dyne/cm
Molar Volume: 274.2±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) =  2.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.05E-009  (Modified Grain method)
    Subcooled liquid VP: 1.53E-007 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):  87.22
       log Kow used: 2.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2629.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.53E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.667E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.08  (KowWin est)
  Log Kaw used:  -14.409  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.489
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6211
   Biowin2 (Non-Linear Model)     :   0.9083
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2280  (months      )
   Biowin4 (Primary Survey Model) :   3.7232  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4632
   Biowin6 (MITI Non-Linear Model):   0.1433
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9407
 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):  2.04E-005 Pa (1.53E-007 mm Hg)
  Log Koa (Koawin est  ): 16.489
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.147 
       Octanol/air (Koa) model:  7.57E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.842 
       Mackay model           :  0.922 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.1231 E-12 cm3/molecule-sec
      Half-Life =     5.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    60.456 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.882 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4925
      Log Koc:  3.692 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.215E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.495  days   
  Kb Half-Life at pH 7:      24.954  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.062 (BCF = 1.153)
       log Kow used: 2.08 (estimated)

 Volatilization from Water:
    Henry LC:  9.53E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.169E+013  hours   (4.873E+011 days)
    Half-Life from Model Lake : 1.276E+014  hours   (5.316E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.33  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.23  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       5.46e-009       121          1000       
   Water     21.5            1.44e+003    1000       
   Soil      78.4            2.88e+003    1000       
   Sediment  0.0938          1.3e+004     0          
     Persistence Time: 1.97e+003 hr

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