ChemSpider 2D Image | (4,4,6,8-Tetramethyl-2-oxo-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-1(2H)-ylidene)malononitrile | C18H17N3O

(4,4,6,8-Tetramethyl-2-oxo-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-1(2H)-ylidene)malononitrile

  • Molecular FormulaC18H17N3O
  • Average mass291.347 Da
  • Monoisotopic mass291.137177 Da
  • ChemSpider ID3206939

More details:






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

(4,4,6,8-Tetramethyl-2-oxo-5,6-dihydro-4H-pyrrolo[3,2,1-ij]chinolin-1(2H)-yliden)malononitril [German] [ACD/IUPAC Name]
(4,4,6,8-Tétraméthyl-2-oxo-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinoléin-1(2H)-ylidène)malononitrile [French] [ACD/IUPAC Name]
(4,4,6,8-Tetramethyl-2-oxo-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-1(2H)-ylidene)malononitrile [ACD/IUPAC Name]
Propanedinitrile, 2-(5,6-dihydro-4,4,6,8-tetramethyl-2-oxo-4H-pyrrolo[3,2,1-ij]quinolin-1(2H)-ylidene)- [ACD/Index Name]
(4,4,6,8-Tetramethyl-2-oxo-5,6-dihydro-4H-pyrrolo-[3,2,1-ij]quinolin-1(2H)-ylidene)malononitrile
(4,4,6,8-tetramethyl-2-oxo-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-1(2H)-ylidene)propanedinitrile
2-(4,4,6,8-tetramethyl-2-oxo-2,4,5,6-tetrahydro-1H-pyrrolo[3,2,1-ij]quinolin-1-ylidene)malononitrile
2-(4,4,6,8-Tetramethyl-2-oxo-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-1-ylidene)-malononitrile
2-[4,4,6,8-tetramethyl-2-oxo-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-1(2H)-yliden]malononitrile
674363-06-5 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 395.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.5±3.0 kJ/mol
Flash Point: 192.8±27.9 °C
Index of Refraction: 1.618
Molar Refractivity: 81.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.67
ACD/LogD (pH 5.5): 3.14
ACD/BCF (pH 5.5): 143.51
ACD/KOC (pH 5.5): 1217.63
ACD/LogD (pH 7.4): 3.14
ACD/BCF (pH 7.4): 143.51
ACD/KOC (pH 7.4): 1217.63
Polar Surface Area: 68 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 58.9±5.0 dyne/cm
Molar Volume: 232.7±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) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.18E-010  (Modified Grain method)
    Subcooled liquid VP: 5.98E-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):  12.19
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  580.12 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.258E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -11.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.609
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3584
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9745  (months      )
   Biowin4 (Primary Survey Model) :   3.2119  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2520
   Biowin6 (MITI Non-Linear Model):   0.0462
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0687
 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):  7.97E-006 Pa (5.98E-008 mm Hg)
  Log Koa (Koawin est  ): 14.609
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.376 
       Octanol/air (Koa) model:  99.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.931 
       Mackay model           :  0.968 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.3621 E-12 cm3/molecule-sec
      Half-Life =     0.941 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.297 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.005250 E-17 cm3/molecule-sec
      Half-Life =   218.285 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.95 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4702
      Log Koc:  3.672 

 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 = 1.814 (BCF = 65.17)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.923E+009  hours   (3.718E+008 days)
    Half-Life from Model Lake : 9.734E+010  hours   (4.056E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               8.76  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.62  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       1.17e-005       22.5         1000       
   Water     9.72            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.469           1.3e+004     0          
     Persistence Time: 2.77e+003 hr




                    

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