ChemSpider 2D Image | 1-[(2E)-2-(Hydroxyimino)-2-phenylethyl]-4-methylquinolinium | C18H17N2O

1-[(2E)-2-(Hydroxyimino)-2-phenylethyl]-4-methylquinolinium

  • Molecular FormulaC18H17N2O
  • Average mass277.340 Da
  • Monoisotopic mass277.133545 Da
  • ChemSpider ID7851245

  • Charge - Charge

    Double-bond stereo - Double-bond stereo

More details:

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

1-[(2E)-2-(Hydroxyimino)-2-phenylethyl]-4-methylchinolinium [German] [ACD/IUPAC Name]
1-[(2E)-2-(Hydroxyimino)-2-phényléthyl]-4-méthylquinoléinium [French] [ACD/IUPAC Name]
1-[(2E)-2-(Hydroxyimino)-2-phenylethyl]-4-methylquinolinium [ACD/IUPAC Name]
Quinolinium, 1-[(2E)-2-(hydroxyimino)-2-phenylethyl]-4-methyl- [ACD/Index Name]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 36 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) =  4.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.47E-010  (Modified Grain method)
    Subcooled liquid VP: 7.84E-009 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):  1.261
       log Kow used: 4.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5802 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.148E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.82  (KowWin est)
  Log Kaw used:  -8.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.191
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7983
   Biowin2 (Non-Linear Model)     :   0.8095
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5334  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3840  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0683
   Biowin6 (MITI Non-Linear Model):   0.0316
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3412
 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):  1.05E-006 Pa (7.84E-009 mm Hg)
  Log Koa (Koawin est  ): 13.191
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.87 
       Octanol/air (Koa) model:  3.81 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.8635 E-12 cm3/molecule-sec
      Half-Life =     0.298 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.579 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.247E+006
      Log Koc:  6.096 

 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 = 3.014 (BCF = 1033)
       log Kow used: 4.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.376E+006  hours   (3.906E+005 days)
    Half-Life from Model Lake : 1.023E+008  hours   (4.262E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              71.19  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.56  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       0.0579          7.16         1000       
   Water     9.98            900          1000       
   Soil      74.6            1.8e+003     1000       
   Sediment  15.4            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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