ChemSpider 2D Image | MFCD00661629 | C18H14N2O2

MFCD00661629

  • Molecular FormulaC18H14N2O2
  • Average mass290.316 Da
  • Monoisotopic mass290.105530 Da
  • ChemSpider ID246661

More details:

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

1-(4-Methoxybenzoyl)-1,2-dihydro-2-chinolincarbonitril [German] [ACD/IUPAC Name]
1-(4-Méthoxybenzoyl)-1,2-dihydro-2-quinoléinecarbonitrile [French] [ACD/IUPAC Name]
1-(4-Methoxybenzoyl)-1,2-dihydro-2-quinolinecarbonitrile [ACD/IUPAC Name]
1-(4-methoxybenzoyl)-1,2-dihydroquinoline-2-carbonitrile
1-[(4-methoxyphenyl)-oxomethyl]-2H-quinoline-2-carbonitrile
2-Quinolinecarbonitrile, 1,2-dihydro-1-(4-methoxybenzoyl)- [ACD/Index Name]
70391-31-0 [RN]
MFCD00661629
1-(4-methoxybenzoyl)-2H-quinoline-2-carbonitrile
71033-15-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-777/25006450 [DBID]
MLS000756229 [DBID]
NSC131499 [DBID]
SMR000226369 [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: 524.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.8±3.0 kJ/mol
    Flash Point: 270.7±30.1 °C
    Index of Refraction: 1.653
    Molar Refractivity: 82.8±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.10
    ACD/LogD (pH 5.5): 2.31
    ACD/BCF (pH 5.5): 33.78
    ACD/KOC (pH 5.5): 432.30
    ACD/LogD (pH 7.4): 2.31
    ACD/BCF (pH 7.4): 33.78
    ACD/KOC (pH 7.4): 432.30
    Polar Surface Area: 53 Å2
    Polarizability: 32.8±0.5 10-24cm3
    Surface Tension: 60.9±5.0 dyne/cm
    Molar Volume: 226.1±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) =  2.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.33E-009  (Modified Grain method)
    Subcooled liquid VP: 3.09E-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):  32.78
       log Kow used: 2.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.735 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 :   1.64E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.377E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.77  (KowWin est)
  Log Kaw used:  -11.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.944
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2584
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3629  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6462  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3329
   Biowin6 (MITI Non-Linear Model):   0.0755
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5044
 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):  4.12E-005 Pa (3.09E-007 mm Hg)
  Log Koa (Koawin est  ): 13.944
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0728 
       Octanol/air (Koa) model:  21.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.725 
       Mackay model           :  0.853 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.8172 E-12 cm3/molecule-sec
      Half-Life =     0.173 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.076 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.789 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  737.6
      Log Koc:  2.868 

 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 = 1.432 (BCF = 27.05)
       log Kow used: 2.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.64E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.083E+009  hours   (2.535E+008 days)
    Half-Life from Model Lake : 6.636E+010  hours   (2.765E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.15  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.04  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       5.93e-006       1.36         1000       
   Water     14              900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  0.194           8.1e+003     0          
     Persistence Time: 1.73e+003 hr

    Click to predict properties on the Chemicalize site


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