Found 1 result

Search term: 23569-17-7 (Found by approved synonym)
ChemSpider 2D Image | 4-tert-Butylpyridine 1-oxide | C9H13NO

4-tert-Butylpyridine 1-oxide

  • Molecular FormulaC9H13NO
  • Average mass151.206 Da
  • Monoisotopic mass151.099716 Da
  • ChemSpider ID124404

More details:

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

1-Oxyde de 4-(2-méthyl-2-propanyl)pyridine [French] [ACD/IUPAC Name]
23569-17-7 [RN]
4-(2-Methyl-2-propanyl)pyridin-1-oxid [German] [ACD/IUPAC Name]
4-(2-Methyl-2-propanyl)pyridine 1-oxide [ACD/IUPAC Name]
4-TERT-BUTYLPYRIDIN-1-IUM-1-OLATE
4-tert-Butylpyridine 1-oxide
4-tert-butylpyridine 1-oxide|4-TERT-BUTYLPYRIDINE-N-OXIDE
MFCD00082431 [MDL number]
Pyridine, 4-(1,1-dimethylethyl)-, 1-oxide [ACD/Index Name]
[23569-17-7] [RN]
More...

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

AC-907/25014260 [DBID]
ZINC00331731 [DBID]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 286.6±9.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 50.5±3.0 kJ/mol
    Flash Point: 127.1±18.7 °C
    Index of Refraction: 1.491
    Molar Refractivity: 46.3±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.49
    ACD/LogD (pH 5.5): 0.67
    ACD/BCF (pH 5.5): 1.90
    ACD/KOC (pH 5.5): 55.06
    ACD/LogD (pH 7.4): 0.67
    ACD/BCF (pH 7.4): 1.90
    ACD/KOC (pH 7.4): 55.07
    Polar Surface Area: 25 Å2
    Polarizability: 18.3±0.5 10-24cm3
    Surface Tension: 31.8±7.0 dyne/cm
    Molar Volume: 159.6±7.0 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) =  2.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  236.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  50.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0138  (Modified Grain method)
    Subcooled liquid VP: 0.0234 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):  917.6
       log Kow used: 2.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1149.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.012E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4911
   Biowin2 (Non-Linear Model)     :   0.2940
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6507  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4747  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3610
   Biowin6 (MITI Non-Linear Model):   0.2828
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1186
 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):  3.12 Pa (0.0234 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.62E-007 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.47E-005 
       Mackay model           :  7.69E-005 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.4570 E-12 cm3/molecule-sec
      Half-Life =     7.341 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    88.094 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.58E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  381.5
      Log Koc:  2.581 

 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 = 1.020 (BCF = 10.47)
       log Kow used: 2.23 (estimated)

 Volatilization from Water:
    Henry LC:  3.01E-006 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      241.1  hours   (10.04 days)
    Half-Life from Model Lake :       2733  hours   (113.9 days)

 Removal In Wastewater Treatment:
    Total removal:               2.69  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.42  percent
    Total to Air:                0.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.58            176          1000       
   Water     26.1            900          1000       
   Soil      71.2            1.8e+003     1000       
   Sediment  0.137           8.1e+003     0          
     Persistence Time: 913 hr

    Click to predict properties on the Chemicalize site


    Advertisement