ChemSpider 2D Image | tert-butyl(2-methoxyethyl)amine | C7H17NO

tert-butyl(2-methoxyethyl)amine

  • Molecular FormulaC7H17NO
  • Average mass131.216 Da
  • Monoisotopic mass131.131012 Da
  • ChemSpider ID486207

More details:

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

22687-22-5 [RN]
2-Propanamine, N-(2-methoxyethyl)-2-methyl- [ACD/Index Name]
N-(2-Methoxyethyl)-2-methyl-2-propanamin [German] [ACD/IUPAC Name]
N-(2-Methoxyethyl)-2-methyl-2-propanamine [ACD/IUPAC Name]
N-(2-Méthoxyéthyl)-2-méthyl-2-propanamine [French] [ACD/IUPAC Name]
N-(2-Methoxyethyl)-2-methylpropan-2-amine
N-(2-Methoxyethyl)-tert-butylamine
tert-butyl(2-methoxyethyl)amine
N-tert-Butyl-2-methoxyethylamine
TERT-BUTYL-(2-METHOXYETHYL)AMINE

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

MFCD00145008 [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 141.3±13.0 °C at 760 mmHg
Vapour Pressure: 5.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.8±3.0 kJ/mol
Flash Point: 51.2±9.3 °C
Index of Refraction: 1.414
Molar Refractivity: 39.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.88
ACD/LogD (pH 5.5): -1.88
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 21 Å2
Polarizability: 15.8±0.5 10-24cm3
Surface Tension: 24.2±3.0 dyne/cm
Molar Volume: 159.3±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) =  0.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  140.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -29.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.17  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.532e+005
       log Kow used: 0.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.9349e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.05E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.954E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.92  (KowWin est)
  Log Kaw used:  -4.607  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.527
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3076
   Biowin2 (Non-Linear Model)     :   0.0523
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7128  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5385  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5246
   Biowin6 (MITI Non-Linear Model):   0.4210
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1556
 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):  756 Pa (5.67 mm Hg)
  Log Koa (Koawin est  ): 5.527
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.97E-009 
       Octanol/air (Koa) model:  8.26E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.43E-007 
       Mackay model           :  3.17E-007 
       Octanol/air (Koa) model:  6.61E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.7409 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.262 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.3E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.62
      Log Koc:  1.270 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.92 (estimated)

 Volatilization from Water:
    Henry LC:  6.05E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1110  hours   (46.24 days)
    Half-Life from Model Lake :  1.22E+004  hours   (508.4 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.219           2.52         1000       
   Water     50.3            900          1000       
   Soil      49.4            1.8e+003     1000       
   Sediment  0.104           8.1e+003     0          
     Persistence Time: 587 hr

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