ChemSpider 2D Image | 2-(4-tert-butyl-2,6-dimethylphenyl)ethanamine | C14H23N

2-(4-tert-butyl-2,6-dimethylphenyl)ethanamine

  • Molecular FormulaC14H23N
  • Average mass205.339 Da
  • Monoisotopic mass205.183044 Da
  • ChemSpider ID1915816

More details:






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

2-(4-tert-butyl-2,6-dimethylphenyl)ethanamine
2-[2,6-Dimethyl-4-(2-methyl-2-propanyl)phenyl]ethanamin [German] [ACD/IUPAC Name]
2-[2,6-Dimethyl-4-(2-methyl-2-propanyl)phenyl]ethanamine [ACD/IUPAC Name]
2-[2,6-Diméthyl-4-(2-méthyl-2-propanyl)phényl]éthanamine [French] [ACD/IUPAC Name]
93720-89-9 [RN]
Benzeneethanamine, 4-(1,1-dimethylethyl)-2,6-dimethyl- [ACD/Index Name]
2-(2,6-dimethyl-4-tert-butyl-phenyl)ethylazanium
2-(4-(tert-Butyl)-2,6-dimethylphenyl)ethanamine
2-(4-tert-butyl-2,6-dimethylphenyl)ethan-1-amine
2-(4-tert-Butyl-2,6-dimethyl-phenyl)-ethylamine
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 292.5±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.2±3.0 kJ/mol
Flash Point: 121.5±8.5 °C
Index of Refraction: 1.510
Molar Refractivity: 67.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.07
ACD/LogD (pH 5.5): 0.98
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.19
ACD/LogD (pH 7.4): 1.55
ACD/BCF (pH 7.4): 2.20
ACD/KOC (pH 7.4): 11.80
Polar Surface Area: 26 Å2
Polarizability: 26.7±0.5 10-24cm3
Surface Tension: 32.2±3.0 dyne/cm
Molar Volume: 225.2±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) =  4.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  291.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  78.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000954  (Modified Grain method)
    Subcooled liquid VP: 0.00311 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):  81.96
       log Kow used: 4.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.417 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.55E-006  atm-m3/mole
   Group Method:   4.55E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.145E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.34  (KowWin est)
  Log Kaw used:  -3.982  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.322
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7837
   Biowin2 (Non-Linear Model)     :   0.7704
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3332  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2357  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2965
   Biowin6 (MITI Non-Linear Model):   0.1120
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5898
 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):  0.415 Pa (0.00311 mm Hg)
  Log Koa (Koawin est  ): 8.322
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.23E-006 
       Octanol/air (Koa) model:  5.15E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000261 
       Mackay model           :  0.000578 
       Octanol/air (Koa) model:  0.0041 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.2748 E-12 cm3/molecule-sec
      Half-Life =     0.154 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.853 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00042 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.4E+004
      Log Koc:  4.146 

 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 = 2.643 (BCF = 439.8)
       log Kow used: 4.34 (estimated)

 Volatilization from Water:
    Henry LC:  4.55E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1845  hours   (76.89 days)
    Half-Life from Model Lake : 2.025E+004  hours   (843.8 days)

 Removal In Wastewater Treatment:
    Total removal:              47.44  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    46.97  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       0.141           3.71         1000       
   Water     15.8            900          1000       
   Soil      75.9            1.8e+003     1000       
   Sediment  8.19            8.1e+003     0          
     Persistence Time: 1.17e+003 hr




                    

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