ChemSpider 2D Image | 1-(4-tert-butylphenyl)propan-2-amine | C13H21N

1-(4-tert-butylphenyl)propan-2-amine

  • Molecular FormulaC13H21N
  • Average mass191.313 Da
  • Monoisotopic mass191.167404 Da
  • ChemSpider ID10734218

More details:

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

1-(4-tert-butylphenyl)propan-2-amine
1-[4-(2-Methyl-2-propanyl)phenyl]-2-propanamin [German] [ACD/IUPAC Name]
1-[4-(2-Methyl-2-propanyl)phenyl]-2-propanamine [ACD/IUPAC Name]
1-[4-(2-Méthyl-2-propanyl)phényl]-2-propanamine [French] [ACD/IUPAC Name]
Benzeneethanamine, 4-(1,1-dimethylethyl)-α-methyl- [ACD/Index Name]
1335956-24-5 [RN]
136027-29-7 [RN]
4-t-BA
4-tert-butylamphetamine
687632-43-5 [RN]
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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: 272.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.0±3.0 kJ/mol
Flash Point: 123.3±6.3 °C
Index of Refraction: 1.507
Molar Refractivity: 62.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.49
ACD/LogD (pH 5.5): 0.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.54
ACD/LogD (pH 7.4): 0.95
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.40
Polar Surface Area: 26 Å2
Polarizability: 24.7±0.5 10-24cm3
Surface Tension: 32.0±3.0 dyne/cm
Molar Volume: 209.5±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) =  3.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  265.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  57.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00597  (Modified Grain method)
    Subcooled liquid VP: 0.0119 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):  365.7
       log Kow used: 3.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  139.71 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.78E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.110E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.66  (KowWin est)
  Log Kaw used:  -3.944  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.604
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6810
   Biowin2 (Non-Linear Model)     :   0.5636
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5139  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3930  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1720
   Biowin6 (MITI Non-Linear Model):   0.0725
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3085
 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):  1.59 Pa (0.0119 mm Hg)
  Log Koa (Koawin est  ): 7.604
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.89E-006 
       Octanol/air (Koa) model:  9.86E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.83E-005 
       Mackay model           :  0.000151 
       Octanol/air (Koa) model:  0.000788 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.8221 E-12 cm3/molecule-sec
      Half-Life =     0.210 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.526 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00011 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7916
      Log Koc:  3.898 

 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 = 2.122 (BCF = 132.4)
       log Kow used: 3.66 (estimated)

 Volatilization from Water:
    Henry LC:  2.78E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      292.7  hours   (12.2 days)
    Half-Life from Model Lake :       3309  hours   (137.9 days)

 Removal In Wastewater Treatment:
    Total removal:              17.33  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    16.98  percent
    Total to Air:                0.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.215           5.05         1000       
   Water     17.6            900          1000       
   Soil      80.3            1.8e+003     1000       
   Sediment  1.86            8.1e+003     0          
     Persistence Time: 1.07e+003 hr

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