ChemSpider 2D Image | (1R)-1-(4-tert-Butylphenyl)ethanamin | C12H19N

(1R)-1-(4-tert-Butylphenyl)ethanamin

  • Molecular FormulaC12H19N
  • Average mass177.286 Da
  • Monoisotopic mass177.151749 Da
  • ChemSpider ID5382399

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(1R)-1-(4-tert-butylphenyl)ethan-1-amine
(1R)-1-(4-tert-Butylphenyl)ethanamin
(1R)-1-(4-tert-butylphenyl)ethanamine
(1R)-1-[4-(2-Methyl-2-propanyl)phenyl]ethanamin [German] [ACD/IUPAC Name]
(1R)-1-[4-(2-Methyl-2-propanyl)phenyl]ethanamine [ACD/IUPAC Name]
(1R)-1-[4-(2-Méthyl-2-propanyl)phényl]éthanamine [French] [ACD/IUPAC Name]
(R)-1-(4-tert-Butylphenyl)ethanamine
(R)-1-(4-tert-Butylphenyl)ethylamine
(R)-4-tert-Butyl-α-methylbenzylamine
(αR)-4-(1,1-Dimethylethyl)-α-methylbenzenemethanamine
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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: 253.6±9.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 49.1±3.0 kJ/mol
    Flash Point: 112.2±6.3 °C
    Index of Refraction: 1.509
    Molar Refractivity: 57.7±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.13
    ACD/LogD (pH 5.5): 0.07
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.11
    ACD/LogD (pH 7.4): 1.27
    ACD/BCF (pH 7.4): 1.99
    ACD/KOC (pH 7.4): 17.39
    Polar Surface Area: 26 Å2
    Polarizability: 22.9±0.5 10-24cm3
    Surface Tension: 31.9±3.0 dyne/cm
    Molar Volume: 193.4±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) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  248.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0183  (Modified Grain method)
    Subcooled liquid VP: 0.0287 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):  726.9
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  445.85 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.10E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.873E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -4.066  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.466
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6330
   Biowin2 (Non-Linear Model)     :   0.4695
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6197  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4818  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3104
   Biowin6 (MITI Non-Linear Model):   0.1601
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0122
 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):  3.83 Pa (0.0287 mm Hg)
  Log Koa (Koawin est  ): 7.466
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.84E-007 
       Octanol/air (Koa) model:  7.18E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.83E-005 
       Mackay model           :  6.27E-005 
       Octanol/air (Koa) model:  0.000574 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.2607 E-12 cm3/molecule-sec
      Half-Life =     0.236 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.836 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.55E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4381
      Log Koc:  3.642 

 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 = 1.915 (BCF = 82.27)
       log Kow used: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  2.1E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      372.6  hours   (15.52 days)
    Half-Life from Model Lake :       4176  hours   (174 days)

 Removal In Wastewater Treatment:
    Total removal:              11.05  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.78  percent
    Total to Air:                0.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.241           5.67         1000       
   Water     18.2            900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  1.04            8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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