ChemSpider 2D Image | dimethyl-isobutyl amine | C6H15N

dimethyl-isobutyl amine

  • Molecular FormulaC6H15N
  • Average mass101.190 Da
  • Monoisotopic mass101.120445 Da
  • ChemSpider ID73678

More details:






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

1-Propanamine, N,N,2-trimethyl
1-Propanamine, N,N,2-trimethyl- [ACD/Index Name]
230-639-2 [EINECS]
7239-24-9 [RN]
dimethyl-isobutyl amine
isobutylamine, n,n-dimethyl
N,N,2-Trimethyl-1-propanamin [German] [ACD/IUPAC Name]
N,N,2-Trimethyl-1-propanamine [ACD/IUPAC Name]
N,N,2-Triméthyl-1-propanamine [French] [ACD/IUPAC Name]
N,N,2-Trimethylpropan-1-amine
More...

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

Density: 0.7±0.1 g/cm3
Boiling Point: 81.8±8.0 °C at 760 mmHg
Vapour Pressure: 80.6±0.1 mmHg at 25°C
Enthalpy of Vaporization: 32.2±3.0 kJ/mol
Flash Point: -7.4±8.5 °C
Index of Refraction: 1.410
Molar Refractivity: 33.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.47
ACD/LogD (pH 5.5): -1.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.80
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: 22.3±3.0 dyne/cm
Molar Volume: 135.2±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) =  1.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  80.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -82.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  85.4  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  80.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.983e+004
       log Kow used: 1.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  73802 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:   3.70E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.628E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.44  (KowWin est)
  Log Kaw used:  -2.457  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.897
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4941
   Biowin2 (Non-Linear Model)     :   0.3427
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7207  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4137  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3266
   Biowin6 (MITI Non-Linear Model):   0.3041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6969
 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):  1.1E+004 Pa (82.6 mm Hg)
  Log Koa (Koawin est  ): 3.897
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.72E-010 
       Octanol/air (Koa) model:  1.94E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.84E-009 
       Mackay model           :  2.18E-008 
       Octanol/air (Koa) model:  1.55E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.9344 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.567 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.58E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  81.85
      Log Koc:  1.913 

 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 = 0.408 (BCF = 2.556)
       log Kow used: 1.44 (estimated)

 Volatilization from Water:
    Henry LC:  0.00037 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.618  hours
    Half-Life from Model Lake :      112.9  hours   (4.705 days)

 Removal In Wastewater Treatment:
    Total removal:              16.10  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.64  percent
    Total to Air:               14.38  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.55            3.13         1000       
   Water     53.9            900          1000       
   Soil      44.4            1.8e+003     1000       
   Sediment  0.132           8.1e+003     0          
     Persistence Time: 212 hr




                    

Click to predict properties on the Chemicalize site






Advertisement