ChemSpider 2D Image | 5-Tert-Butyl-O-Anisidine | C11H17NO

5-Tert-Butyl-O-Anisidine

  • Molecular FormulaC11H17NO
  • Average mass179.259 Da
  • Monoisotopic mass179.131012 Da
  • ChemSpider ID3387532

More details:

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

2-Methoxy-5-(2-methyl-2-propanyl)anilin [German] [ACD/IUPAC Name]
2-Methoxy-5-(2-methyl-2-propanyl)aniline [ACD/IUPAC Name]
2-Méthoxy-5-(2-méthyl-2-propanyl)aniline [French] [ACD/IUPAC Name]
3535-88-4 [RN]
5-tert-Butyl-2-methoxyaniline
5-Tert-Butyl-O-Anisidine
Benzenamine, 5-(1,1-dimethylethyl)-2-methoxy- [ACD/Index Name]
[3535-88-4] [RN]
2-Amine-4-Tert-Butyl Anisole
2-Amine-4-Tert-Butyl Anisole (en)
More...

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

MFCD00026299 [DBID]
412627_ALDRICH [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: 274.5±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.3±3.0 kJ/mol
Flash Point: 114.6±18.6 °C
Index of Refraction: 1.521
Molar Refractivity: 55.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.78
ACD/LogD (pH 5.5): 2.87
ACD/BCF (pH 5.5): 87.20
ACD/KOC (pH 5.5): 822.06
ACD/LogD (pH 7.4): 2.93
ACD/BCF (pH 7.4): 98.89
ACD/KOC (pH 7.4): 932.27
Polar Surface Area: 35 Å2
Polarizability: 22.0±0.5 10-24cm3
Surface Tension: 33.2±3.0 dyne/cm
Molar Volume: 182.4±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) =  3.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  276.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  65.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00284  (Modified Grain method)
    Subcooled liquid VP: 0.00675 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):  133.6
       log Kow used: 3.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  305.97 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.91E-007  atm-m3/mole
   Group Method:   3.88E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.014E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.07  (KowWin est)
  Log Kaw used:  -4.925  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.995
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3764
   Biowin2 (Non-Linear Model)     :   0.2852
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3978  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4044  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3103
   Biowin6 (MITI Non-Linear Model):   0.1524
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2025
 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):  0.9 Pa (0.00675 mm Hg)
  Log Koa (Koawin est  ): 7.995
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.33E-006 
       Octanol/air (Koa) model:  2.43E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00012 
       Mackay model           :  0.000267 
       Octanol/air (Koa) model:  0.00194 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.3314 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.638 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000193 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  232.2
      Log Koc:  2.366 

 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 = 1.661 (BCF = 45.83)
       log Kow used: 3.07 (estimated)

 Volatilization from Water:
    Henry LC:  3.88E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      203.4  hours   (8.475 days)
    Half-Life from Model Lake :       2331  hours   (97.13 days)

 Removal In Wastewater Treatment:
    Total removal:               6.53  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.19  percent
    Total to Air:                0.21  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0616          1.28         1000       
   Water     19.2            900          1000       
   Soil      80.3            1.8e+003     1000       
   Sediment  0.511           8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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