ChemSpider 2D Image | MFCD00191756 | C9H21NO

MFCD00191756

  • Molecular FormulaC9H21NO
  • Average mass159.269 Da
  • Monoisotopic mass159.162308 Da
  • ChemSpider ID3295033

More details:






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

28670-60-2 [RN]
2-Butanamine, N-(1,1-dimethylethyl)-N-hydroxy-2-methyl- [ACD/Index Name]
MFCD00191756
N-Hydroxy-2-methyl-N-(2-methyl-2-propanyl)-2-butanamin [German] [ACD/IUPAC Name]
N-Hydroxy-2-methyl-N-(2-methyl-2-propanyl)-2-butanamine [ACD/IUPAC Name]
N-Hydroxy-2-méthyl-N-(2-méthyl-2-propanyl)-2-butanamine [French] [ACD/IUPAC Name]
tert-Amyl-tert-butyl nitroxide
[tert-Butyl(2-methylbutan-2-yl)amino]oxidanyl
Nitroxide,1,1-dimethylethyl 1,1-dimethylpropyl
tert-Amyl tert-butyl nitroxide

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

418838_ALDRICH [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 207.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.8 mmHg at 25°C
Enthalpy of Vaporization: 48.8±6.0 kJ/mol
Flash Point: 59.1±17.4 °C
Index of Refraction: 1.450
Molar Refractivity: 48.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.84
ACD/LogD (pH 5.5): 0.76
ACD/BCF (pH 5.5): 1.16
ACD/KOC (pH 5.5): 17.93
ACD/LogD (pH 7.4): 1.87
ACD/BCF (pH 7.4): 14.93
ACD/KOC (pH 7.4): 229.97
Polar Surface Area: 23 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 29.2±3.0 dyne/cm
Molar Volume: 182.0±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  272.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  53.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000418  (Modified Grain method)
    Subcooled liquid VP: 0.000773 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):  366
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13852 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.42E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.393E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -5.005  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.665
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3039
   Biowin2 (Non-Linear Model)     :   0.0630
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4230  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3111  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4254
   Biowin6 (MITI Non-Linear Model):   0.3256
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2838
 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):  0.103 Pa (0.000773 mm Hg)
  Log Koa (Koawin est  ): 7.665
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.91E-005 
       Octanol/air (Koa) model:  1.14E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00105 
       Mackay model           :  0.00232 
       Octanol/air (Koa) model:  0.000907 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.1525 E-12 cm3/molecule-sec
      Half-Life =     0.157 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.883 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00169 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  762.7
      Log Koc:  2.882 

 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 = 1.351 (BCF = 22.46)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  2.42E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3055  hours   (127.3 days)
    Half-Life from Model Lake : 3.343E+004  hours   (1393 days)

 Removal In Wastewater Treatment:
    Total removal:               3.66  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.54  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.166           3.77         1000       
   Water     21.2            900          1000       
   Soil      78.4            1.8e+003     1000       
   Sediment  0.236           8.1e+003     0          
     Persistence Time: 1e+003 hr




                    

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