ChemSpider 2D Image | 2-Ethylbutylamine | C6H15N

2-Ethylbutylamine

  • Molecular FormulaC6H15N
  • Average mass101.190 Da
  • Monoisotopic mass101.120445 Da
  • ChemSpider ID11552

More details:






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

1-Butanamine, 2-ethyl- [ACD/Index Name]
210-530-6 [EINECS]
2-Ethyl-1-butanamin [German] [ACD/IUPAC Name]
2-Ethyl-1-butanamine [ACD/IUPAC Name]
2-Éthyl-1-butanamine [French] [ACD/IUPAC Name]
2-Ethylbutan-1-amine
2-Ethylbutylamine
2-ETHYL-N-BUTYLAMINE
3-(aminomethyl)pentane
617-79-8 [RN]
More...

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

4MFV23BJBA [DBID]
MFCD00040755 [DBID]
BRN 1731296 [DBID]
HSDB 2749 [DBID]
SS-4708 [DBID]
UNII:4MFV23BJBA [DBID]
UNII-4MFV23BJBA [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      11-20/21/22-34 Alfa Aesar B20855
      16-26-36/37/39-45 Alfa Aesar B20855
      3 Alfa Aesar B20855
      Danger Alfa Aesar B20855
      DANGER: FLAMMABLE, CORROSIVE, burns skin and eyes Alfa Aesar B20855
      DANGER: FLAMMABLE, POISON, CORROSIVE, burns skin & eyes. Alfa Aesar B20855
      H225-H331-H314-H302-H312 Alfa Aesar B20855
      P210-P280-P303+P361+P353-P305+P351+P338-P310 Alfa Aesar B20855
  • Gas Chromatography
    • Retention Index (Kovats):

      797 (estimated with error: 83) NIST Spectra mainlib_373077, replib_238046
    • Retention Index (Linear):

      825 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 60 C; End T: 270 C; CAS no: 617798; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pu, Q.-L., Retention Data. NIST Mass Spectrometry Data Center., 2010.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 118.6±8.0 °C at 760 mmHg
Vapour Pressure: 16.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.7±3.0 kJ/mol
Flash Point: 13.9±0.0 °C
Index of Refraction: 1.420
Molar Refractivity: 33.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.81
ACD/LogD (pH 5.5): -1.61
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 26 Å2
Polarizability: 13.2±0.5 10-24cm3
Surface Tension: 26.0±3.0 dyne/cm
Molar Volume: 131.6±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) =  1.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  121.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -45.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  15  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.833e+004
       log Kow used: 1.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27407 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.12E-005  atm-m3/mole
   Group Method:   4.15E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.210E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.74  (KowWin est)
  Log Kaw used:  -2.894  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.634
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8532
   Biowin2 (Non-Linear Model)     :   0.9359
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0000  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7450  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5428
   Biowin6 (MITI Non-Linear Model):   0.6335
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7663
 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):  1.87E+003 Pa (14 mm Hg)
  Log Koa (Koawin est  ): 4.634
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.61E-009 
       Octanol/air (Koa) model:  1.06E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.8E-008 
       Mackay model           :  1.29E-007 
       Octanol/air (Koa) model:  8.45E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.9263 E-12 cm3/molecule-sec
      Half-Life =     0.282 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.384 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.33E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  189.9
      Log Koc:  2.279 

 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 = 0.642 (BCF = 4.39)
       log Kow used: 1.74 (estimated)

 Volatilization from Water:
    Henry LC:  4.15E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      15.22  hours
    Half-Life from Model Lake :      250.4  hours   (10.43 days)

 Removal In Wastewater Treatment:
    Total removal:               4.22  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  percent
    Total to Air:                2.19  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.11            6.77         1000       
   Water     35.2            360          1000       
   Soil      63.6            720          1000       
   Sediment  0.0977          3.24e+003    0          
     Persistence Time: 345 hr




                    

Click to predict properties on the Chemicalize site






Advertisement