ChemSpider 2D Image | Viqualine | C20H26N2O

Viqualine

  • Molecular FormulaC20H26N2O
  • Average mass310.433 Da
  • Monoisotopic mass310.204498 Da
  • ChemSpider ID2312222

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1Y3A5E2L1J
6-Methoxy-4-(3-((3R,4R)-3-vinyl-4-piperidyl)propyl)quinoline
6-Methoxy-4-{3-[(3R,4R)-3-vinyl-4-piperidinyl]propyl}chinolin [German] [ACD/IUPAC Name]
6-Méthoxy-4-{3-[(3R,4R)-3-vinyl-4-pipéridinyl]propyl}quinoléine [French] [ACD/IUPAC Name]
6-Methoxy-4-{3-[(3R,4R)-3-vinyl-4-piperidinyl]propyl}quinoline [ACD/IUPAC Name]
6-Methoxy-4-{3-[(3R,4R)-3-vinylpiperidin-4-yl]propyl}quinoline
72714-74-0 [RN]
Quinoline, 4-[3-[(3R,4R)-3-ethenyl-4-piperidinyl]propyl]-6-methoxy- [ACD/Index Name]
Viqualina [Spanish] [INN]
Viqualine [INN] [Wiki]
More...

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

5111 [DBID]
PK 5078 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 466.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.9±3.0 kJ/mol
Flash Point: 236.1±27.3 °C
Index of Refraction: 1.594
Molar Refractivity: 98.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.49
ACD/LogD (pH 5.5): 0.77
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.58
ACD/LogD (pH 7.4): 1.61
ACD/BCF (pH 7.4): 2.26
ACD/KOC (pH 7.4): 10.86
Polar Surface Area: 34 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 42.4±3.0 dyne/cm
Molar Volume: 289.5±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) =  5.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.27E-008  (Modified Grain method)
    Subcooled liquid VP: 1.24E-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):  3.242
       log Kow used: 5.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.673 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.22E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.120E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.30  (KowWin est)
  Log Kaw used:  -8.881  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.181
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9402
   Biowin2 (Non-Linear Model)     :   0.9266
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4046  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4517  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2044
   Biowin6 (MITI Non-Linear Model):   0.0291
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0631
 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):  0.000165 Pa (1.24E-006 mm Hg)
  Log Koa (Koawin est  ): 14.181
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0181 
       Octanol/air (Koa) model:  37.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.396 
       Mackay model           :  0.592 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 185.7695 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.691 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.494 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.589E+005
      Log Koc:  5.747 

 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 = 3.380 (BCF = 2399)
       log Kow used: 5.30 (estimated)

 Volatilization from Water:
    Henry LC:  3.22E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.204E+007  hours   (1.335E+006 days)
    Half-Life from Model Lake : 3.495E+008  hours   (1.456E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              85.18  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.45  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       0.000322        1.3          1000       
   Water     6.57            900          1000       
   Soil      65.1            1.8e+003     1000       
   Sediment  28.3            8.1e+003     0          
     Persistence Time: 2.51e+003 hr

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