ChemSpider 2D Image | N-tert-Butylethylamine | C6H15N

N-tert-Butylethylamine

  • Molecular FormulaC6H15N
  • Average mass101.190 Da
  • Monoisotopic mass101.120445 Da
  • ChemSpider ID454590

More details:

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

2-Propanamine, N-ethyl-2-methyl- [ACD/Index Name]
4432-77-3 [RN]
N-(tert-butyl)-N-ethylamine
N-Ethyl-2-methyl-2-propanamin [German] [ACD/IUPAC Name]
N-Ethyl-2-methyl-2-propanamine [ACD/IUPAC Name]
N-Éthyl-2-méthyl-2-propanamine [French] [ACD/IUPAC Name]
N-Ethyl-2-methylpropan-2-amin
N-ethyl-2-methylpropan-2-amine
N-tert-Butylethylamine
tert-butyl(ethyl)amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00059367 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.7±0.1 g/cm3
Boiling Point: 92.5±8.0 °C at 760 mmHg
Vapour Pressure: 51.5±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.2±3.0 kJ/mol
Flash Point: -7.2±9.3 °C
Index of Refraction: 1.405
Molar Refractivity: 33.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.33
ACD/LogD (pH 5.5): -1.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.33
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 12 Å2
Polarizability: 13.2±0.5 10-24cm3
Surface Tension: 21.5±3.0 dyne/cm
Molar Volume: 136.4±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) =  1.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  93.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -60.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  50.5  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.337e+004
       log Kow used: 1.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  97863 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.17E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.550E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.68  (KowWin est)
  Log Kaw used:  -2.675  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.355
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6693
   Biowin2 (Non-Linear Model)     :   0.7228
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7879  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5916  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5631
   Biowin6 (MITI Non-Linear Model):   0.5563
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3868
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.44E+003 Pa (48.3 mm Hg)
  Log Koa (Koawin est  ): 4.355
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.66E-010 
       Octanol/air (Koa) model:  5.56E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.68E-008 
       Mackay model           :  3.73E-008 
       Octanol/air (Koa) model:  4.45E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.3553 E-12 cm3/molecule-sec
      Half-Life =     0.148 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.774 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.7E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  100.6
      Log Koc:  2.003 

 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 = 0.594 (BCF = 3.928)
       log Kow used: 1.68 (estimated)

 Volatilization from Water:
    Henry LC:  5.17E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      12.42  hours
    Half-Life from Model Lake :      219.8  hours   (9.159 days)

 Removal In Wastewater Treatment:
    Total removal:               4.68  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  percent
    Total to Air:                2.69  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.675           3.55         1000       
   Water     36.4            360          1000       
   Soil      62.8            720          1000       
   Sediment  0.0967          3.24e+003    0          
     Persistence Time: 327 hr

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