ChemSpider 2D Image | 4,4,5,5-Tetramethyl-2-(3-pyridinyl)-4,5-dihydro-1H-imidazol-1-ol 3-oxide | C12H17N3O2

4,4,5,5-Tetramethyl-2-(3-pyridinyl)-4,5-dihydro-1H-imidazol-1-ol 3-oxide

  • Molecular FormulaC12H17N3O2
  • Average mass235.282 Da
  • Monoisotopic mass235.132080 Da
  • ChemSpider ID294687

More details:

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

3-Oxyde de 4,4,5,5-tétraméthyl-2-(3-pyridinyl)-4,5-dihydro-1H-imidazol-1-ol [French] [ACD/IUPAC Name]
4,4,5,5-Tetramethyl-2-(3-pyridinyl)-4,5-dihydro-1H-imidazol-1-ol 3-oxide [ACD/IUPAC Name]
4,4,5,5-Tetramethyl-2-(3-pyridinyl)-4,5-dihydro-1H-imidazol-1-ol-3-oxid [German] [ACD/IUPAC Name]
Pyridine, 3-(4,5-dihydro-1-hydroxy-4,4,5,5-tetramethyl-3-oxido-1H-imidazol-2-yl)- [ACD/Index Name]
3-(1-hydroxy-4,4,5,5-tetramethyl-3-oxidoimidazol-3-ium-2-yl)pyridine
38987-17-6 [RN]
4,4,5,5-Tetramethyl-3-oxy-2-pyridin-3-yl-4,5-dihydro-imidazol-1-ol
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL494157/

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

NSC330696 [DBID]
NSC377148 [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: 381.1±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.4±3.0 kJ/mol
Flash Point: 184.3±25.7 °C
Index of Refraction: 1.600
Molar Refractivity: 65.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.38
ACD/LogD (pH 5.5): 1.38
ACD/BCF (pH 5.5): 6.10
ACD/KOC (pH 5.5): 116.45
ACD/LogD (pH 7.4): 0.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.42
Polar Surface Area: 65 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 53.5±5.0 dyne/cm
Molar Volume: 192.2±5.0 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) =  -2.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  574.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.55E-016  (Modified Grain method)
    Subcooled liquid VP: 2.47E-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):  1e+006
       log Kow used: -2.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  67308 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.31E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.969E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.82  (KowWin est)
  Log Kaw used:  -20.869  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.049
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1126
   Biowin2 (Non-Linear Model)     :   0.0044
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0386  (months      )
   Biowin4 (Primary Survey Model) :   3.1812  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1362
   Biowin6 (MITI Non-Linear Model):   0.0413
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3290
 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):  3.29E-011 Pa (2.47E-013 mm Hg)
  Log Koa (Koawin est  ): 18.049
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.11E+004 
       Octanol/air (Koa) model:  2.75E+005 
   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 =  67.4843 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.902 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    :  3.324E+004
      Log Koc:  4.522 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -2.82 (estimated)

 Volatilization from Water:
    Henry LC:  3.31E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.719E+019  hours   (1.133E+018 days)
    Half-Life from Model Lake : 2.966E+020  hours   (1.236E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       2.3e-009        3.8          1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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