ChemSpider 2D Image | 8-Hydroxy-5-(morpholin-4-ium-4-ylmethyl)quinolinium | C14H18N2O2

8-Hydroxy-5-(morpholin-4-ium-4-ylmethyl)quinolinium

  • Molecular FormulaC14H18N2O2
  • Average mass246.304 Da
  • Monoisotopic mass246.135727 Da
  • ChemSpider ID3940295

  • Charge - Charge

More details:

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

8-Hydroxy-5-(morpholin-4-ium-4-ylmethyl)chinolinium [German] [ACD/IUPAC Name]
8-Hydroxy-5-(morpholin-4-ium-4-ylméthyl)quinoléinium [French] [ACD/IUPAC Name]
8-Hydroxy-5-(morpholin-4-ium-4-ylmethyl)quinolinium [ACD/IUPAC Name]
Quinolinium, 8-hydroxy-5-(4-morpholiniumylmethyl)- [ACD/Index Name]

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

Density:
Boiling Point: 429.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.1±3.0 kJ/mol
Flash Point: 213.5±27.3 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.83
ACD/LogD (pH 5.5): 0.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.50
ACD/LogD (pH 7.4): 0.48
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 14.87
Polar Surface Area: 48 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-007  (Modified Grain method)
    Subcooled liquid VP: 2.76E-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):  1.302e+005
       log Kow used: 1.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16987 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.69E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.790E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.03  (KowWin est)
  Log Kaw used:  -13.959  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.989
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1944
   Biowin2 (Non-Linear Model)     :   0.0055
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4522  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2372  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0305
   Biowin6 (MITI Non-Linear Model):   0.0276
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3798
 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):  0.000368 Pa (2.76E-006 mm Hg)
  Log Koa (Koawin est  ): 14.989
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00815 
       Octanol/air (Koa) model:  239 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.227 
       Mackay model           :  0.395 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 218.8790 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.586 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.311 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4883
      Log Koc:  3.689 

 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 = 0.092 (BCF = 1.237)
       log Kow used: 1.03 (estimated)

 Volatilization from Water:
    Henry LC:  2.69E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.402E+012  hours   (1.417E+011 days)
    Half-Life from Model Lake : 3.711E+013  hours   (1.546E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       4.72e-009       1.17         1000       
   Water     40.3            900          1000       
   Soil      59.6            1.8e+003     1000       
   Sediment  0.0856          8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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