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Search term: MLSJXLQAJPYPSI-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 4-Phenyl-2,2,5,5-tetramethyl-3-imidazoline-3-oxide-1-oxyl | C13H18N2O2

4-Phenyl-2,2,5,5-tetramethyl-3-imidazoline-3-oxide-1-oxyl

  • Molecular FormulaC13H18N2O2
  • Average mass234.294 Da
  • Monoisotopic mass234.136826 Da
  • ChemSpider ID335541

More details:

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

18796-01-5 [RN]
18796-03-7 [RN]
1H-Imidazole, 2,5-dihydro-1-hydroxy-2,2,5,5-tetramethyl-4-phenyl-, 3-oxide [ACD/Index Name]
1-HYDROXY-2,2,5,5-TETRAMETHYL-4-PHENYL-3-IMIDAZOLINE-3-OXIDE
2,2,5,5-Tetramethyl-4-phenyl-2,5-dihydro-1H-imidazol-1-ol 3-oxide [ACD/IUPAC Name]
2,2,5,5-Tetramethyl-4-phenyl-2,5-dihydro-1H-imidazol-1-ol-3-oxid [German] [ACD/IUPAC Name]
3-Oxyde de 2,2,5,5-tétraméthyl-4-phényl-2,5-dihydro-1H-imidazol-1-ol [French] [ACD/IUPAC Name]
4-Phenyl-2,2,5,5-tetramethyl-3-imidazoline-3-oxide-1-oxyl
1H-Imidazol-1-yloxy,2,5-dihydro-2,2,5,5-tetramethyl-4-phenyl-, 3-oxide
2,2,5,5-Tetramethyl-4-phenyl-1-imidazolidinol 3-oxide
More...

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

AIDS142905 [DBID]
AIDS-142905 [DBID]
NCI60_021421 [DBID]
NSC 661469 [DBID]
NSC661469 [DBID]
ZINC00120643 [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: 378.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.1±3.0 kJ/mol
Flash Point: 182.8±28.7 °C
Index of Refraction: 1.597
Molar Refractivity: 67.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.15
ACD/LogD (pH 5.5): 2.05
ACD/BCF (pH 5.5): 21.26
ACD/KOC (pH 5.5): 310.19
ACD/LogD (pH 7.4): 2.00
ACD/BCF (pH 7.4): 18.75
ACD/KOC (pH 7.4): 273.59
Polar Surface Area: 52 Å2
Polarizability: 26.9±0.5 10-24cm3
Surface Tension: 47.9±5.0 dyne/cm
Molar Volume: 199.3±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) =  -0.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-015  (Modified Grain method)
    Subcooled liquid VP: 3.71E-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):  1.75e+005
       log Kow used: -0.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  123.19 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.00E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.725E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.92  (KowWin est)
  Log Kaw used:  -15.485  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.565
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3958
   Biowin2 (Non-Linear Model)     :   0.1213
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2769  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2063  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1808
   Biowin6 (MITI Non-Linear Model):   0.0734
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8473
 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):  4.95E-011 Pa (3.71E-013 mm Hg)
  Log Koa (Koawin est  ): 14.565
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.06E+004 
       Octanol/air (Koa) model:  90.2 
   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 =  70.9649 E-12 cm3/molecule-sec
      Half-Life =     0.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.809 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    :  3.3E+004
      Log Koc:  4.519 

 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: -0.92 (estimated)

 Volatilization from Water:
    Henry LC:  8E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.123E+014  hours   (4.678E+012 days)
    Half-Life from Model Lake : 1.225E+015  hours   (5.103E+013 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       0.000439        3.62         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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