ChemSpider 2D Image | 5,7-Dimethoxy-3-(4-pyridinyl)quinoline | C16H14N2O2

5,7-Dimethoxy-3-(4-pyridinyl)quinoline

  • Molecular FormulaC16H14N2O2
  • Average mass266.295 Da
  • Monoisotopic mass266.105530 Da
  • ChemSpider ID3027

More details:

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

5,7-Dimethoxy-3-(4-pyridinyl)chinolin [German] [ACD/IUPAC Name]
5,7-Diméthoxy-3-(4-pyridinyl)quinoléine [French] [ACD/IUPAC Name]
5,7-Dimethoxy-3-(4-pyridinyl)quinoline [ACD/IUPAC Name]
5,7-dimethoxy-3-(pyridin-4-yl)quinoline
Quinoline, 5,7-dimethoxy-3-(4-pyridinyl)- [ACD/Index Name]
137206-97-4 [RN]
13865-52-6 [RN]
5,7-dimethoxy-3-pyridin-4-ylquinoline
5,7-Dimethoxy-3-pyridin-4-yl-quinoline
5,7-Dmpq
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Bio1_000429 [DBID]
Bio1_000918 [DBID]
Bio1_001407 [DBID]
NCGC00025053-01 [DBID]
Tocris-1222 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 441.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.2±3.0 kJ/mol
Flash Point: 158.7±17.6 °C
Index of Refraction: 1.618
Molar Refractivity: 78.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.87
ACD/LogD (pH 5.5): 2.89
ACD/BCF (pH 5.5): 92.60
ACD/KOC (pH 5.5): 883.63
ACD/LogD (pH 7.4): 2.90
ACD/BCF (pH 7.4): 94.88
ACD/KOC (pH 7.4): 905.41
Polar Surface Area: 44 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 47.5±3.0 dyne/cm
Molar Volume: 223.3±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) =  2.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-007  (Modified Grain method)
    Subcooled liquid VP: 3.83E-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):  66.57
       log Kow used: 2.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.723 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.42E-013  atm-m3/mole
   Group Method:   9.09E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.527E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.88  (KowWin est)
  Log Kaw used:  -11.005  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.885
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7300
   Biowin2 (Non-Linear Model)     :   0.8895
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2803  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5990  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3434
   Biowin6 (MITI Non-Linear Model):   0.1217
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9106
 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):  0.000511 Pa (3.83E-006 mm Hg)
  Log Koa (Koawin est  ): 13.885
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00587 
       Octanol/air (Koa) model:  18.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.175 
       Mackay model           :  0.32 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.5835 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.022 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.247 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.59E+004
      Log Koc:  4.555 

 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 = 1.518 (BCF = 32.92)
       log Kow used: 2.88 (estimated)

 Volatilization from Water:
    Henry LC:  9.09E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.051E+007  hours   (4.379E+005 days)
    Half-Life from Model Lake : 1.147E+008  hours   (4.778E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.79  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.67  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       0.000885        2.04         1000       
   Water     13.4            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  0.235           8.1e+003     0          
     Persistence Time: 1.74e+003 hr

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