ChemSpider 2D Image | 8-Methyl-2-morpholinoquinoline-3-carbonitrile | C15H15N3O

8-Methyl-2-morpholinoquinoline-3-carbonitrile

  • Molecular FormulaC15H15N3O
  • Average mass253.299 Da
  • Monoisotopic mass253.121506 Da
  • ChemSpider ID755532

More details:

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

351358-80-0 [RN]
3-Quinolinecarbonitrile, 8-methyl-2-(4-morpholinyl)- [ACD/Index Name]
8-Methyl-2-(4-morpholinyl)-3-chinolincarbonitril [German] [ACD/IUPAC Name]
8-Méthyl-2-(4-morpholinyl)-3-quinoléinecarbonitrile [French] [ACD/IUPAC Name]
8-Methyl-2-(4-morpholinyl)-3-quinolinecarbonitrile [ACD/IUPAC Name]
8-Methyl-2-morpholin-4-yl-quinoline-3-carbonitrile
8-Methyl-2-morpholinoquinoline-3-carbonitrile
8-METHYL-2-(MORPHOLIN-4-YL)QUINOLINE-3-CARBONITRILE
8-methyl-2-morpholin-4-ylquinoline-3-carbonitrile
AC1LHLNV
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/40754151 [DBID]
ASN 02538515 [DBID]
ZINC00421798 [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: 479.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.3±3.0 kJ/mol
    Flash Point: 243.5±28.7 °C
    Index of Refraction: 1.647
    Molar Refractivity: 73.4±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.79
    ACD/LogD (pH 5.5): 2.56
    ACD/BCF (pH 5.5): 51.47
    ACD/KOC (pH 5.5): 583.97
    ACD/LogD (pH 7.4): 2.56
    ACD/BCF (pH 7.4): 51.61
    ACD/KOC (pH 7.4): 585.59
    Polar Surface Area: 49 Å2
    Polarizability: 29.1±0.5 10-24cm3
    Surface Tension: 62.2±5.0 dyne/cm
    Molar Volume: 202.1±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) =  2.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.42E-007  (Modified Grain method)
    Subcooled liquid VP: 6.48E-006 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):  64.65
       log Kow used: 2.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13019 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.00E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.248E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.67  (KowWin est)
  Log Kaw used:  -10.485  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.155
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4360
   Biowin2 (Non-Linear Model)     :   0.2651
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2187  (months      )
   Biowin4 (Primary Survey Model) :   3.0508  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1001
   Biowin6 (MITI Non-Linear Model):   0.0226
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7296
 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):  0.000864 Pa (6.48E-006 mm Hg)
  Log Koa (Koawin est  ): 13.155
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00347 
       Octanol/air (Koa) model:  3.51 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.111 
       Mackay model           :  0.217 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.9639 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.167 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.164 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2134
      Log Koc:  3.329 

 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 = 1.356 (BCF = 22.69)
       log Kow used: 2.67 (estimated)

 Volatilization from Water:
    Henry LC:  8E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.165E+009  hours   (4.853E+007 days)
    Half-Life from Model Lake : 1.271E+010  hours   (5.295E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.68  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.58  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       5.06e-006       2.33         1000       
   Water     12.9            1.44e+003    1000       
   Soil      86.9            2.88e+003    1000       
   Sediment  0.155           1.3e+004     0          
     Persistence Time: 2.5e+003 hr

    Click to predict properties on the Chemicalize site


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