ChemSpider 2D Image | Leucamine | C5H13N

Leucamine

  • Molecular FormulaC5H13N
  • Average mass87.163 Da
  • Monoisotopic mass87.104797 Da
  • ChemSpider ID7606

More details:



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

107-85-7 [RN]
1-Amino-3-methylbutane
1-aminoisopentane
1-Butanamine, 3-methyl- [ACD/Index Name]
203-526-0 [EINECS]
3,3-Dimethylpropylamine
3-Methyl-1-butanamin [German] [ACD/IUPAC Name]
3-Methyl-1-butanamine [ACD/IUPAC Name]
3-Méthyl-1-butanamine [French] [ACD/IUPAC Name]
3-Methyl-1-butanamine, 9CI
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

126810_ALDRICH [DBID]
59102_FLUKA [DBID]
AI3-24040 [DBID]
C02640 [DBID]
Council of Europe no. 512 [DBID]
FEMA 3219 [DBID]
FEMA No. 3219 [DBID]
FEMA Number 3219 [DBID]
Flavis number 11.001 [DBID]
NSC 7907 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colourless or very pale straw-Coloured mobile liquid; Ammoniacal aroma Food and Agriculture Organization of the United Nations 3-Methylbutylamine
    • Safety:

      11/22/1934 Alfa Aesar L02260
      11/22/1934 12:00:00 AM Alfa Aesar L02260
      11-22-34 Alfa Aesar L02260
      26-36/37/39-45 Alfa Aesar L02260
      3 Alfa Aesar L02260
      CORROSIVE / FLAMMABLE / HARMFUL Alfa Aesar L02260
      Danger Alfa Aesar L02260
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar L02260
      H225-H314-H302 Alfa Aesar L02260
      Highly Flammable/Corrosive/Harmful/Air Sensitive/Store under Argon SynQuest 3130-1-X4, 66117
      P210-P260-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar L02260
    • Chemical Class:

      A primary aliphatic amine that is butan-1-amine carrying a methyl substituent at position 3. ChEBI CHEBI:43689
  • Gas Chromatography
    • Retention Index (Kovats):

      697 (estimated with error: 83) NIST Spectra mainlib_231239, replib_51524, replib_227657
      698 (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: 107857; 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
    • Retention Index (Normal Alkane):

      695 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.53 mm; Column length: 60 m; Column type: Capillary; Description: 40C(6min)=>5C/min=>80C=>10C/min=>200C; CAS no: 107857; Active phase: SPB-1; Carrier gas: He; Phase thickness: 5 um; Data type: Normal alkane RI; Authors: Flanagan, R.J.; Streete, P.J.; Ramsey, J.D., Volatile Substance Abuse, UNODC Technical Series, No 5, United Nations, Office on Drugs and Crime, Vienna International Centre, PO Box 500, A-1400 Vienna, Austria, 1997, 56.) NIST Spectra nist ri
      696 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 35 C; End T: 200 C; Start time: 1 min; CAS no: 107857; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Robacker, D.C.; Bartelt, R.J., Chemicals attractive to Mexican fruit fly from Klebsiella pneumoniae and Citrobacter freundii cultures sampled by solid-phase microextraction MICROEXTRACTION, J. Chem. Ecol., 23(12), 1997, 2897-2915.) NIST Spectra nist ri
    • Retention Index (Linear):

      696 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 35 C; End T: 270 C; Start time: 1 min; CAS no: 107857; Active phase: DB-1; Carrier gas: He; Phase thickness: 5 um; Data type: Linear RI; Authors: Bartelt, R.J., Calibration of a commercial solid-phase microextraction device for measuring headspace concentrations of organic volatiles, Anal. Chem., 69, 1997, 364-372.) NIST Spectra nist ri
      705 (Program type: Complex; Column... (show more) class: Standard non-polar; Column length: 3.05 m; Column type: Packed; Description: 40C(5min)=>10C/min =>200C or 250C (60min); CAS no: 107857; Active phase: SE-30; Substrate: Supelcoport; Chromosorb; Data type: Linear RI; Authors: Peng, C.T.; Ding, S.F.; Hua, R.L.; Yang, Z.C., Prediction of Retention Indexes I. Structure-Retention Index Relationship on Apolar Columns, J. Chromatogr., 436, 1988, 137-172., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 107857; Active phase: Methyl Silicone; Data type: Linear RI; Authors: Peng, C.T.; Yang, Z.C.; Maltby, D., Prediction of retention indexes. III. Silylated derivatives of polar compounds, J. Chromatogr., 586, 1991, 113-129.) NIST Spectra nist ri
      989 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 3.05 m; Column type: Packed; Heat rate: 8 K/min; Start T: 40 C; End T: 200 C; End time: 60 min; Start time: 4 min; CAS no: 107857; Active phase: Carbowax 20M; Substrate: Supelcoport; Data type: Linear RI; Authors: Peng, C.T.; Yang, Z.C.; Ding, S.F., Prediction of rentention idexes. II. Structure-retention index relationship on polar columns, J. Chromatogr., 586, 1991, 85-112.) 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: 92.7±8.0 °C at 760 mmHg
Vapour Pressure: 51.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.2±3.0 kJ/mol
Flash Point: 18.3±0.0 °C
Index of Refraction: 1.413
Molar Refractivity: 28.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.28
ACD/LogD (pH 5.5): -2.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.90
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 26 Å2
Polarizability: 11.4±0.5 10-24cm3
Surface Tension: 25.0±3.0 dyne/cm
Molar Volume: 115.1±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) =  1.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  97.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -57.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  44.5  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  96 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.097e+005
       log Kow used: 1.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  81296 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.35E-005  atm-m3/mole
   Group Method:   2.94E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.653E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.25  (KowWin est)
  Log Kaw used:  -3.017  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.267
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8599
   Biowin2 (Non-Linear Model)     :   0.9469
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0310  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7653  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5351
   Biowin6 (MITI Non-Linear Model):   0.6278
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7404
 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):  5.65E+003 Pa (42.4 mm Hg)
  Log Koa (Koawin est  ): 4.267
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.31E-010 
       Octanol/air (Koa) model:  4.54E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.92E-008 
       Mackay model           :  4.25E-008 
       Octanol/air (Koa) model:  3.63E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.8178 E-12 cm3/molecule-sec
      Half-Life =     0.299 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.583 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.08E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  93.81
      Log Koc:  1.972 

 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 = 0.264 (BCF = 1.838)
       log Kow used: 1.25 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      19.55  hours
    Half-Life from Model Lake :      291.5  hours   (12.15 days)

 Removal In Wastewater Treatment:
    Total removal:               3.48  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  percent
    Total to Air:                1.59  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.26            7.17         1000       
   Water     42.1            360          1000       
   Soil      56.5            720          1000       
   Sediment  0.09            3.24e+003    0          
     Persistence Time: 320 hr




                    

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