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Search term: MF = 'C_{17}H_{9}N_{3}O'
ChemSpider 2D Image | 3-(8-Quinolinyloxy)phthalonitrile | C17H9N3O

3-(8-Quinolinyloxy)phthalonitrile

  • Molecular FormulaC17H9N3O
  • Average mass271.273 Da
  • Monoisotopic mass271.074554 Da
  • ChemSpider ID770740

More details:

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

1,2-Benzenedicarbonitrile, 3-(8-quinolinyloxy)- [ACD/Index Name]
3-(8-Chinolinyloxy)phthalonitril [German] [ACD/IUPAC Name]
3-(8-Quinoléinyloxy)phtalonitrile [French] [ACD/IUPAC Name]
3-(8-Quinolinyloxy)phthalonitrile [ACD/IUPAC Name]
3-(Quinolin-8-yloxy)phthalonitrile
3-(Quinolin-8-yloxy)-phthalonitrile
3-(8-quinolyloxy)benzene-1,2-dicarbonitrile
3-(quinolin-8-yloxy)benzene-1,2-dicarbonitrile
352672-43-6 [RN]
3-quinolin-8-yloxybenzene-1,2-dicarbonitrile
More...

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

AK-918/13072011 [DBID]
BAS 06806589 [DBID]
ZINC00453402 [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: 493.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.0±3.0 kJ/mol
    Flash Point: 251.9±28.7 °C
    Index of Refraction: 1.693
    Molar Refractivity: 77.7±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.43
    ACD/LogD (pH 5.5): 2.97
    ACD/BCF (pH 5.5): 106.01
    ACD/KOC (pH 5.5): 979.78
    ACD/LogD (pH 7.4): 2.97
    ACD/BCF (pH 7.4): 106.20
    ACD/KOC (pH 7.4): 981.54
    Polar Surface Area: 70 Å2
    Polarizability: 30.8±0.5 10-24cm3
    Surface Tension: 73.8±5.0 dyne/cm
    Molar Volume: 202.5±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) =  2.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.8E-009  (Modified Grain method)
    Subcooled liquid VP: 4.23E-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):  78.41
       log Kow used: 2.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.299 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-012  atm-m3/mole
   Group Method:   5.60E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.551E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.45  (KowWin est)
  Log Kaw used:  -10.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.689
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3643
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3768  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4031  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3176
   Biowin6 (MITI Non-Linear Model):   0.0806
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1552
 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):  5.64E-005 Pa (4.23E-007 mm Hg)
  Log Koa (Koawin est  ): 12.689
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0532 
       Octanol/air (Koa) model:  1.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.658 
       Mackay model           :  0.81 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.9117 E-12 cm3/molecule-sec
      Half-Life =     0.632 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.590 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.734 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.632E+004
      Log Koc:  4.751 

 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 = 1.189 (BCF = 15.45)
       log Kow used: 2.45 (estimated)

 Volatilization from Water:
    Henry LC:  5.6E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.722E+008  hours   (7.175E+006 days)
    Half-Life from Model Lake : 1.879E+009  hours   (7.827E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.96  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.86  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       0.000172        15.2         1000       
   Water     16.5            900          1000       
   Soil      83.3            1.8e+003     1000       
   Sediment  0.124           8.1e+003     0          
     Persistence Time: 1.63e+003 hr

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