ChemSpider 2D Image | 2-methyl-6-t-butylaniline | C11H17N

2-methyl-6-t-butylaniline

  • Molecular FormulaC11H17N
  • Average mass163.259 Da
  • Monoisotopic mass163.136093 Da
  • ChemSpider ID75023

More details:






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

13117-94-7 [RN]
2-(1,1-Dimethylethyl)-6-methylbenzenamine
236-044-4 [EINECS]
2-Methyl-6-(2-methyl-2-propanyl)anilin [German] [ACD/IUPAC Name]
2-Methyl-6-(2-methyl-2-propanyl)aniline [ACD/IUPAC Name]
2-Méthyl-6-(2-méthyl-2-propanyl)aniline [French] [ACD/IUPAC Name]
2-methyl-6-t-butylaniline
2-tert-Butyl-6-methylaniline
Benzenamine, 2-(1,1-dimethylethyl)-6-methyl- [ACD/Index Name]
2-(tert-Butyl)-6-methylaniline
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 247.8±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.5±3.0 kJ/mol
Flash Point: 103.1±14.0 °C
Index of Refraction: 1.527
Molar Refractivity: 53.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.09
ACD/LogD (pH 5.5): 2.77
ACD/BCF (pH 5.5): 74.78
ACD/KOC (pH 5.5): 760.64
ACD/LogD (pH 7.4): 2.78
ACD/BCF (pH 7.4): 75.79
ACD/KOC (pH 7.4): 770.95
Polar Surface Area: 26 Å2
Polarizability: 21.3±0.5 10-24cm3
Surface Tension: 33.0±3.0 dyne/cm
Molar Volume: 174.7±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) =  3.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  259.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  57.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00821  (Modified Grain method)
    Subcooled liquid VP: 0.0165 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):  63.58
       log Kow used: 3.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  176.65 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.43E-006  atm-m3/mole
   Group Method:   5.11E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.774E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.53  (KowWin est)
  Log Kaw used:  -3.654  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.184
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3068
   Biowin2 (Non-Linear Model)     :   0.0861
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4165  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2818  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2037
   Biowin6 (MITI Non-Linear Model):   0.0920
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6727
 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):  2.2 Pa (0.0165 mm Hg)
  Log Koa (Koawin est  ): 7.184
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E-006 
       Octanol/air (Koa) model:  3.75E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.93E-005 
       Mackay model           :  0.000109 
       Octanol/air (Koa) model:  0.0003 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 158.9448 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.808 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.92E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  539.4
      Log Koc:  2.732 

 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 = 2.020 (BCF = 104.8)
       log Kow used: 3.53 (estimated)

 Volatilization from Water:
    Henry LC:  5.11E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      147.7  hours   (6.154 days)
    Half-Life from Model Lake :       1718  hours   (71.6 days)

 Removal In Wastewater Treatment:
    Total removal:              13.96  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.52  percent
    Total to Air:                0.25  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0748          1.61         1000       
   Water     17.8            900          1000       
   Soil      80.8            1.8e+003     1000       
   Sediment  1.38            8.1e+003     0          
     Persistence Time: 1.05e+003 hr




                    

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