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ChemSpider 2D Image | 1-Hexadecyl-3-[2-(hydroxyamino)-2-oxoethyl]-1H-imidazol-3-ium | C21H40N3O2

1-Hexadecyl-3-[2-(hydroxyamino)-2-oxoethyl]-1H-imidazol-3-ium

  • Molecular FormulaC21H40N3O2
  • Average mass366.561 Da
  • Monoisotopic mass366.311493 Da
  • ChemSpider ID2362560

  • Charge - Charge

More details:

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

1-Hexadecyl-3-[2-(hydroxyamino)-2-oxoethyl]-1H-imidazol-3-ium [ACD/IUPAC Name]
1-Hexadecyl-3-[2-(hydroxyamino)-2-oxoethyl]-1H-imidazol-3-ium [German] [ACD/IUPAC Name]
1-Hexadécyl-3-[2-(hydroxyamino)-2-oxoéthyl]-1H-imidazol-3-ium [French] [ACD/IUPAC Name]
1H-Imidazolium, 1-hexadecyl-3-[2-(hydroxyamino)-2-oxoethyl]- [ACD/Index Name]
1-Hexadecyl-3-hydroxycarbamoylmethyl-3H-imidazol-1-ium

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

BAS 00462718 [DBID]

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: 5
#H bond donors: 2
#Freely Rotating Bonds: 17
#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: 58 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) =  7.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.36E-015  (Modified Grain method)
    Subcooled liquid VP: 6.53E-013 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):  0.005032
       log Kow used: 7.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15215 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.64E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.256E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.02  (KowWin est)
  Log Kaw used:  -8.827  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.847
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6819
   Biowin2 (Non-Linear Model)     :   0.4161
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6897  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5894  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4403
   Biowin6 (MITI Non-Linear Model):   0.3152
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5683
 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):  8.71E-011 Pa (6.53E-013 mm Hg)
  Log Koa (Koawin est  ): 15.847
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.45E+004 
       Octanol/air (Koa) model:  1.73E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.0350 E-12 cm3/molecule-sec
      Half-Life =     0.170 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.036 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.272E+005
      Log Koc:  5.631 

 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 = 3.281 (BCF = 1911)
       log Kow used: 7.02 (estimated)

 Volatilization from Water:
    Henry LC:  3.64E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.075E+007  hours   (1.281E+006 days)
    Half-Life from Model Lake : 3.355E+008  hours   (1.398E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.85  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.08  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       0.0503          4.07         1000       
   Water     2.08            900          1000       
   Soil      31              1.8e+003     1000       
   Sediment  66.9            8.1e+003     0          
     Persistence Time: 3.15e+003 hr

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