Found 351 results

Search term: MF = 'C_{23}H_{27}N_{3}'
ChemSpider 2D Image | [(2E)-2-(1-Nonyl-4(1H)-quinolinylidene)ethylidene]malononitrile | C23H27N3

[(2E)-2-(1-Nonyl-4(1H)-quinolinylidene)ethylidene]malononitrile

  • Molecular FormulaC23H27N3
  • Average mass345.481 Da
  • Monoisotopic mass345.220490 Da
  • ChemSpider ID1460915

  • Double-bond stereo - Double-bond stereo

More details:

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

[(2E)-2-(1-Nonyl-4(1H)-chinolinyliden)ethyliden]malononitril [German] [ACD/IUPAC Name]
[(2E)-2-(1-Nonyl-4(1H)-quinoléinylidène)éthylidène]malononitrile [French] [ACD/IUPAC Name]
[(2E)-2-(1-Nonyl-4(1H)-quinolinylidene)ethylidene]malononitrile [ACD/IUPAC Name]
[(2E)-2-(1-Nonylquinolin-4(1H)-ylidene)ethylidene]malononitrile
Propanedinitrile, 2-[(2E)-2-(1-nonyl-4(1H)-quinolinylidene)ethylidene]- [ACD/Index Name]
[(2E)-2-(1-nonylquinolin-4(1H)-ylidene)ethylidene]propanedinitrile
[2-(1-nonyl-4-hydroquinolylidene)ethylidene]methane-1,1-dicarbonitrile
2-[(2E)-2-(1-nonylquinolin-4-ylidene)ethylidene]propanedinitrile
298219-41-7 [RN]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 485.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.1±3.0 kJ/mol
    Flash Point: 200.4±18.0 °C
    Index of Refraction: 1.588
    Molar Refractivity: 107.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 5.30
    ACD/LogD (pH 5.5): 7.10
    ACD/BCF (pH 5.5): 147035.86
    ACD/KOC (pH 5.5): 173946.83
    ACD/LogD (pH 7.4): 7.10
    ACD/BCF (pH 7.4): 147038.92
    ACD/KOC (pH 7.4): 173950.47
    Polar Surface Area: 51 Å2
    Polarizability: 42.8±0.5 10-24cm3
    Surface Tension: 50.3±3.0 dyne/cm
    Molar Volume: 320.7±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) =  7.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.06E-010  (Modified Grain method)
    Subcooled liquid VP: 2.69E-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):  0.002494
       log Kow used: 7.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.2798 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.33E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.578E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.21  (KowWin est)
  Log Kaw used:  -7.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.231
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1002
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3145  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1999  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1961
   Biowin6 (MITI Non-Linear Model):   0.0225
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1040
 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):  3.59E-006 Pa (2.69E-008 mm Hg)
  Log Koa (Koawin est  ): 14.231
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.836 
       Octanol/air (Koa) model:  41.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.968 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 130.9428 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.980 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.720438 E-17 cm3/molecule-sec
      Half-Life =     0.118 Days (at 7E11 mol/cm3)
      Half-Life =      2.829 Hrs
   Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.779E+005
      Log Koc:  5.679 

 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 = 3.022 (BCF = 1052)
       log Kow used: 7.21 (estimated)

 Volatilization from Water:
    Henry LC:  2.33E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.671E+005  hours   (1.946E+004 days)
    Half-Life from Model Lake : 5.095E+006  hours   (2.123E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.92  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.14  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       0.0162          1.16         1000       
   Water     2.02            900          1000       
   Soil      29.7            1.8e+003     1000       
   Sediment  68.2            8.1e+003     0          
     Persistence Time: 3.12e+003 hr

    Click to predict properties on the Chemicalize site


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