ChemSpider 2D Image | phenyl-N-tert-butylnitrone | C11H15NO

phenyl-N-tert-butylnitrone

  • Molecular FormulaC11H15NO
  • Average mass177.243 Da
  • Monoisotopic mass177.115356 Da
  • ChemSpider ID4237

More details:






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

222-168-6 [EINECS]
3376-24-7 [RN]
Azane, (1,1-dimethylethyl)(phenylmethylene)-, oxide [ACD/Index Name]
N-Benzylidene-N-(2-methyl-2-propanyl)amine oxide [ACD/IUPAC Name]
N-Benzyliden-N-(2-methyl-2-propanyl)aminoxid [German] [ACD/IUPAC Name]
n-tert-butyl-n-[(e)-phenylmethylene]amine oxide
Oxyde de N-benzylidène-N-(2-méthyl-2-propanyl)amine [French] [ACD/IUPAC Name]
phenyl-N-tert-butylnitrone
(Z)-benzylidene(tert-butyl)azane oxide
115995-20-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3I91332OPG [DBID]
180270_ALDRICH [DBID]
20545_FLUKA [DBID]
B7263_SIGMA [DBID]
UNII:3I91332OPG [DBID]
UNII-3I91332OPG [DBID]
ZINC00005072 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 283.3±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 50.1±3.0 kJ/mol
    Flash Point: 118.5±15.4 °C
    Index of Refraction: 1.552
    Molar Refractivity: 57.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.25
    ACD/LogD (pH 5.5): 1.29
    ACD/BCF (pH 5.5): 5.62
    ACD/KOC (pH 5.5): 119.70
    ACD/LogD (pH 7.4): 1.29
    ACD/BCF (pH 7.4): 5.62
    ACD/KOC (pH 7.4): 119.71
    Polar Surface Area: 29 Å2
    Polarizability: 22.7±0.5 10-24cm3
    Surface Tension: 34.8±3.0 dyne/cm
    Molar Volume: 178.9±3.0 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) =  -0.73
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  448.52  (Adapted Stein & Brown method)
        Melting Pt (deg C):  188.55  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.31E-010  (Modified Grain method)
        Subcooled liquid VP: 6.74E-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):  2.354e+005
           log Kow used: -0.73 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  36.015 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   9.56E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.305E-016 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.73  (KowWin est)
      Log Kaw used:  -11.408  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.678
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6068
       Biowin2 (Non-Linear Model)     :   0.6349
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6151  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4420  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2728
       Biowin6 (MITI Non-Linear Model):   0.2602
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.4004
     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):  8.99E-007 Pa (6.74E-009 mm Hg)
      Log Koa (Koawin est  ): 10.678
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  3.34 
           Octanol/air (Koa) model:  0.0117 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.992 
           Mackay model           :  0.996 
           Octanol/air (Koa) model:  0.483 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   7.0678 E-12 cm3/molecule-sec
          Half-Life =     1.513 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    18.160 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  6505
          Log Koc:  3.813 
    
     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: -0.73 (estimated)
    
     Volatilization from Water:
        Henry LC:  9.56E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 8.177E+009  hours   (3.407E+008 days)
        Half-Life from Model Lake :  8.92E+010  hours   (3.717E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.76  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       0.000223        36.3         1000       
       Water     46.3            900          1000       
       Soil      53.6            1.8e+003     1000       
       Sediment  0.0891          8.1e+003     0          
         Persistence Time: 974 hr
    
    
    
    
                        

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