ChemSpider 2D Image | 2-(2,6-Diethylphenyl)-1,3(2H,4H)-isoquinolinedione | C19H19NO2

2-(2,6-Diethylphenyl)-1,3(2H,4H)-isoquinolinedione

  • Molecular FormulaC19H19NO2
  • Average mass293.360 Da
  • Monoisotopic mass293.141571 Da
  • ChemSpider ID8123650

More details:

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

1,3(2H,4H)-Isoquinolinedione, 2-(2,6-diethylphenyl)- [ACD/Index Name]
2-(2,6-Diethylphenyl)-1,3(2H,4H)-isochinolindion [German] [ACD/IUPAC Name]
2-(2,6-Diéthylphényl)-1,3(2H,4H)-isoquinoléinedione [French] [ACD/IUPAC Name]
2-(2,6-Diethylphenyl)-1,3(2H,4H)-isoquinolinedione [ACD/IUPAC Name]
2-(2,6-diethylphenyl)isoquinoline-1,3(2H,4H)-dione
2-(2,6-Diethyl-phenyl)-4H-isoquinoline-1,3-dione

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

Density: 1.2±0.1 g/cm3
Boiling Point: 471.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.4±3.0 kJ/mol
Flash Point: 209.9±21.1 °C
Index of Refraction: 1.602
Molar Refractivity: 85.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.58
ACD/LogD (pH 5.5): 4.18
ACD/BCF (pH 5.5): 890.22
ACD/KOC (pH 5.5): 4496.25
ACD/LogD (pH 7.4): 4.18
ACD/BCF (pH 7.4): 890.23
ACD/KOC (pH 7.4): 4496.31
Polar Surface Area: 37 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 48.4±3.0 dyne/cm
Molar Volume: 250.1±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) =  3.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.17E-010  (Modified Grain method)
    Subcooled liquid VP: 2.24E-008 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):  31.27
       log Kow used: 3.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.071786 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.61E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.679E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.08  (KowWin est)
  Log Kaw used:  -5.725  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.805
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7719
   Biowin2 (Non-Linear Model)     :   0.6397
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3263  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2189  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2694
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3564
 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):  2.99E-006 Pa (2.24E-008 mm Hg)
  Log Koa (Koawin est  ): 8.805
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.000157 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.973 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  0.0124 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.7496 E-12 cm3/molecule-sec
      Half-Life =     0.415 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.985 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3219
      Log Koc:  3.508 

 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 = 1.674 (BCF = 47.17)
       log Kow used: 3.08 (estimated)

 Volatilization from Water:
    Henry LC:  4.61E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.175E+004  hours   (906.5 days)
    Half-Life from Model Lake : 2.375E+005  hours   (9895 days)

 Removal In Wastewater Treatment:
    Total removal:               6.43  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.30  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       0.247           9.97         1000       
   Water     16.6            900          1000       
   Soil      82.7            1.8e+003     1000       
   Sediment  0.452           8.1e+003     0          
     Persistence Time: 1.24e+003 hr

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