ChemSpider 2D Image | butyldimethylamine | C6H15N

butyldimethylamine

  • Molecular FormulaC6H15N
  • Average mass101.190 Da
  • Monoisotopic mass101.120445 Da
  • ChemSpider ID12974

More details:






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

1-(N,N-Dimethylamino)butane
1-Butanamine, N,N-dimethyl- [ACD/Index Name]
213-156-1 [EINECS]
927-62-8 [RN]
Butylamine, N,N-dimethyl-
butyldimethylamine
MFCD00043838 [MDL number]
N,N-Dimethyl-1-butanamin [German] [ACD/IUPAC Name]
N,N-Dimethyl-1-butanamine [ACD/IUPAC Name]
N,N-Diméthyl-1-butanamine [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1731308 [DBID]
EJ4039250 [DBID]
O0BL4Z8J3H [DBID]
369527_ALDRICH [DBID]
39852_FLUKA [DBID]
AR 84996 [DBID]
BRN 1743110 [DBID]
NSC 7079 [DBID]
NSC7079 [DBID]
UNII:O0BL4Z8J3H [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      667 (estimated with error: 83) NIST Spectra mainlib_233692, replib_152672
      696 (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: 927628; 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., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.7 m; Column type: Packed; Start T: 80 C; CAS no: 927628; Active phase: Apiezon L; Substrate: Chromosorb G AW (80-100 mesh); Data type: Kovats RI; Authors: Zhuravleva, I.L.; Golovnya, R.V.; Terenina, M.B.; Grigorieva, D.N., Gas chromatographic behaviour of some unsymmetrical tertiary amines, Zh. Anal. Khim., 36, 1981, 968-975.) NIST Spectra nist ri
      676.3 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.7 m; Column type: Packed; Start T: 80 C; CAS no: 927628; Active phase: Apiezon L; Substrate: Chromosorb G AW (80-100 mesh); Data type: Kovats RI; Authors: Zhuravleva, I.L.; Golovnya, R.V.; Terenina, M.B.; Grigorieva, D.N., Gas chromatographic behaviour of some unsymmetrical tertiary amines, Zh. Anal. Khim., 36, 1981, 968-975.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      697 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 927628; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Dependence of Gas Chromatographic Retention Indices on Dynamics Molecular Characteristics, Zh. Fiz. Khim., 73(5), 1999, 905-910, In original 905-910.) 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: 95.9±3.0 °C at 760 mmHg
Vapour Pressure: 44.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.5±3.0 kJ/mol
Flash Point: -3.9±0.0 °C
Index of Refraction: 1.412
Molar Refractivity: 33.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.66
ACD/LogD (pH 5.5): -1.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.67
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: 23.4±3.0 dyne/cm
Molar Volume: 134.8±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) =  1.51
    Log Kow (Exper. database match) =  1.70
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  95.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -70.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  46.4  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  95 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.175e+004
       log Kow used: 1.70 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44037 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:   3.08E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.480E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.70  (exp database)
  Log Kaw used:  -2.457  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.157
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6025
   Biowin2 (Non-Linear Model)     :   0.7672
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0191  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6828  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4757
   Biowin6 (MITI Non-Linear Model):   0.5278
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7172
 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):  5.91E+003 Pa (44.3 mm Hg)
  Log Koa (Koawin est  ): 4.157
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.08E-010 
       Octanol/air (Koa) model:  3.52E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.83E-008 
       Mackay model           :  4.06E-008 
       Octanol/air (Koa) model:  2.82E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.9428 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.566 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.95E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  97.65
      Log Koc:  1.990 

 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 = 0.609 (BCF = 4.064)
       log Kow used: 1.70 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000308 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.939  hours
    Half-Life from Model Lake :      116.4  hours   (4.85 days)

 Removal In Wastewater Treatment:
    Total removal:              14.29  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:               12.46  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.36            3.13         1000       
   Water     42.2            360          1000       
   Soil      56.3            720          1000       
   Sediment  0.114           3.24e+003    0          
     Persistence Time: 203 hr




                    

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