ChemSpider 2D Image | dimethyl-t-butyl amine | C6H15N

dimethyl-t-butyl amine

  • Molecular FormulaC6H15N
  • Average mass101.190 Da
  • Monoisotopic mass101.120445 Da
  • ChemSpider ID63376

More details:






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

2-Propanamine, N,N,2-trimethyl- [ACD/Index Name]
2-Propanamine,N,N,2-trimethyl-
918-02-5 [RN]
dimethyl-t-butyl amine
N,N,2-Trimethyl-2-propanamin [German] [ACD/IUPAC Name]
N,N,2-Trimethyl-2-propanamine [ACD/IUPAC Name]
N,N,2-Triméthyl-2-propanamine [French] [ACD/IUPAC Name]
N,N,2-trimethylpropan-2-amine
n,n-dimethyl-tert.-butylamine
tert-Butyldimethylamine
More...

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

e2 [DBID]
MFCD03452796 [DBID]
NSC40918 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      582 (estimated with error: 83) NIST Spectra mainlib_125409
      693 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.7 m; Column type: Packed; Start T: 100 C; CAS no: 918025; Active phase: Apiezon; Data type: Kovats RI; Authors: Golovnya, R.V.; Zhuravleva, I.L.; Kapustin, Yu.P., Gas chromatographic separation of tertiary isoaliphatic amines on supports treated with trisodium phosphate, Zh. Anal. Khim., 31, 1976, 764-768.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.8±0.1 g/cm3
Boiling Point: 75.7±8.0 °C at 760 mmHg
Vapour Pressure: 103.8±0.1 mmHg at 25°C
Enthalpy of Vaporization: 31.7±3.0 kJ/mol
Flash Point: -11.0±8.5 °C
Index of Refraction: 1.412
Molar Refractivity: 33.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.29
ACD/LogD (pH 5.5): -1.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.88
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 3 Å2
Polarizability: 13.3±0.5 10-24cm3
Surface Tension: 21.9±3.0 dyne/cm
Molar Volume: 134.9±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) =  1.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  70.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -76.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  127  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.519e+004
       log Kow used: 1.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0839e+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 :   8.54E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.249E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.40  (KowWin est)
  Log Kaw used:  -2.457  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.857
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3102
   Biowin2 (Non-Linear Model)     :   0.0852
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5086  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2603  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3959
   Biowin6 (MITI Non-Linear Model):   0.3232
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9709
 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):  1.65E+004 Pa (124 mm Hg)
  Log Koa (Koawin est  ): 3.857
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.81E-010 
       Octanol/air (Koa) model:  1.77E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.55E-009 
       Mackay model           :  1.45E-008 
       Octanol/air (Koa) model:  1.41E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.0314 E-12 cm3/molecule-sec
      Half-Life =     0.155 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.859 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.05E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  65.46
      Log Koc:  1.816 

 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 = 0.379 (BCF = 2.391)
       log Kow used: 1.40 (estimated)

 Volatilization from Water:
    Henry LC:  8.54E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      7.923  hours
    Half-Life from Model Lake :      170.8  hours   (7.116 days)

 Removal In Wastewater Treatment:
    Total removal:               6.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  percent
    Total to Air:                4.25  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.777           3.72         1000       
   Water     45.2            900          1000       
   Soil      53.9            1.8e+003     1000       
   Sediment  0.109           8.1e+003     0          
     Persistence Time: 395 hr




                    

Click to predict properties on the Chemicalize site






Advertisement