ChemSpider 2D Image | TX1750000 | C8H19N

TX1750000

  • Molecular FormulaC8H19N
  • Average mass129.243 Da
  • Monoisotopic mass129.151749 Da
  • ChemSpider ID7794

More details:






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

110-96-3 [RN]
1-Propanamine, 2-methyl-N-(2-methylpropyl)- [ACD/Index Name]
203-819-3 [EINECS]
2-methyl-N-(2-methylpropyl)propan-1-amine
Diisobutylamine
N-Isobutyl-2-methyl-1-propanamin [German] [ACD/IUPAC Name]
N-Isobutyl-2-methyl-1-propanamine [ACD/IUPAC Name]
N-Isobutyl-2-méthyl-1-propanamine [French] [ACD/IUPAC Name]
N-Isobutyl-2-methylpropan-1-amine
TX1750000
More...

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

MFCD00008930 [DBID]
T18Y0A819S [DBID]
135186_ALDRICH [DBID]
AI3-15330 [DBID]
BRN 1209251 [DBID]
CCRIS 6232 [DBID]
HSDB 5543 [DBID]
MFCD00060151 [DBID]
UN2361 [DBID]
UNII:T18Y0A819S [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      10/22/1934 Alfa Aesar L15495
      10/22/1934 12:00:00 AM Alfa Aesar L15495
      10-22-34 Alfa Aesar L15495
      20-23-26-36/37/39-45 Alfa Aesar L15495
      3 Alfa Aesar L15495
      CORROSIVE / HARMFUL Alfa Aesar L15495
      Danger Alfa Aesar L15495
      H301-H314-H226 Alfa Aesar L15495
      P210-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar L15495
  • Gas Chromatography
    • Retention Index (Kovats):

      887 (estimated with error: 83) NIST Spectra mainlib_291280, replib_2788, replib_227931
      850 (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: 110963; Active phase: Apiezon L; Substrate: Chromosorb G AW (80-100 mesh); Data type: Kovats RI; Authors: Golovnya, R.V.; Zhuravleva, I.L.; Svetlova, I.; Terenina, M.B.; Gutnik, S.B., Calculation of gas chromatographic retention indices of secondary amines from structural increments, Zh. Anal. Khim., 37, 1982, 294-300.) NIST Spectra nist ri
      849 (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: 110963; Active phase: Apiezon L; Carrier gas: N2 or He; Substrate: Chromosorb G, AW; Data type: Kovats RI; Authors: Zhuravleva, I.L.; Kapustin, Yu.P.; Golovnya, P.B., Retention indices of some isoaliphatic and heterocyclic nitrogenous bases, Zh. Anal. Khim., 31, 1976, 1378-1380.) 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: 140.5±8.0 °C at 760 mmHg
Vapour Pressure: 6.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.8±3.0 kJ/mol
Flash Point: 29.4±0.0 °C
Index of Refraction: 1.415
Molar Refractivity: 42.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.39
ACD/LogD (pH 5.5): -0.71
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.61
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 12 Å2
Polarizability: 16.9±0.5 10-24cm3
Surface Tension: 23.1±3.0 dyne/cm
Molar Volume: 170.2±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) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  135.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -52.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.47  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -73.5 deg C
    BP  (exp database):  139.6 deg C
    VP  (exp database):  7.27E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5383
       log Kow used: 2.63 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2200 mg/L (25 deg C)
        Exper. Ref:  CHEM INSPECT TEST INST (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12028 mg/L
    Wat Sol (Exper. database match) =  2200.00
       Exper. Ref:  CHEM INSPECT TEST INST (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.11E-005  atm-m3/mole
   Group Method:   1.51E-004  atm-m3/mole
   Exper Database: 5.62E-04  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.044E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -1.639  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.269
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8398
   Biowin2 (Non-Linear Model)     :   0.9075
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9380  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7045  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3600
   Biowin6 (MITI Non-Linear Model):   0.3202
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4154
 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):  969 Pa (7.27 mm Hg)
  Log Koa (Koawin est  ): 4.269
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.09E-009 
       Octanol/air (Koa) model:  4.56E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.12E-007 
       Mackay model           :  2.48E-007 
       Octanol/air (Koa) model:  3.65E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.8096 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.429 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.8E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  370.6
      Log Koc:  2.569 

 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 = 1.323 (BCF = 21.03)
       log Kow used: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  0.000562 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      2.344  hours
    Half-Life from Model Lake :      120.9  hours   (5.038 days)

 Removal In Wastewater Treatment:
    Total removal:              22.41  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.98  percent
    Total to Air:               19.33  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.775           2.86         1000       
   Water     25.2            360          1000       
   Soil      73.8            720          1000       
   Sediment  0.218           3.24e+003    0          
     Persistence Time: 294 hr




                    

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