tert-Butylamine C4H11N structure

Flashcard maker : Misty Porter

Molecular Formula C4H11N
Average mass 73.137 Da
Density 0.7±0.1 g/cm3
Boiling Point 44.4±0.0 °C at 760 mmHg
Flash Point -8.9±0.0 °C
Molar Refractivity 24.1±0.3 cm3
Polarizability 9.5±0.5 10-24cm3
Surface Tension 23.1±3.0 dyne/cm
Molar Volume 98.3±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -67 °C Alfa Aesar
      -67 °C Oxford University Chemical Safety Data (No longer updated) More details
      -68 °C Jean-Claude Bradley Open Melting Point Dataset 13159
      -72.65 °C Jean-Claude Bradley Open Melting Point Dataset 21279
      -67 °C Jean-Claude Bradley Open Melting Point Dataset 15303, 8464
      -67 °C Alfa Aesar A11135
      -73 °C Oakwood 115200
      -67 °C LabNetwork LN00195780
    • Experimental Boiling Point:

      44-46 °C Alfa Aesar
      44-46 °C Oxford University Chemical Safety Data (No longer updated) More details
      44-46 °C Alfa Aesar A11135
      46 °C Oakwood 115200
      46 °C LabNetwork LN00195780
    • Experimental Flash Point:

      -73 °C TCI B0709
      -38 °C Alfa Aesar
      -38 °C Oxford University Chemical Safety Data (No longer updated) More details
      -38 °C Alfa Aesar
      -38 °F (-38.8889 °C)
      Alfa Aesar A11135
      -8 °C Oakwood 115200
      -8 °C LabNetwork LN00195780
    • Experimental Gravity:

      20 g/mL Merck Millipore 1257
      20 g/l Merck Millipore 1257, 801546
      0.696 g/mL Alfa Aesar A11135
      0.696 g/mL Oakwood 115200
      0.696 g/l Fluorochem 115200
    • Experimental Refraction Index:

      1.378 Alfa Aesar A11135
  • Miscellaneous
    • Appearance:

      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with strong acids, strong oxidizing agents.Highly flammable. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 464 mg kg-1, ORL-MUS LD50 900 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      11-20-25-35-52/53 Alfa Aesar A11135
      3 Alfa Aesar A11135
      9-16-20-23-26-33-36/37/39-45-61 Alfa Aesar A11135
      Danger Alfa Aesar A11135
      DANGER: FLAMMABLE, CORROSIVE, burns skin and eyes Alfa Aesar A11135
      H225-H301-H314-H332-H412 Alfa Aesar A11135
      P210-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar A11135
      Safety glasses, gloves, good ventilation. Remove sources ofignition from the working area. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      577 (estimated with error: 83) NIST Spectra mainlib_34886, replib_34520, replib_34697, replib_290841
      501 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 130 C; CAS no: 75649; Active phase: OV-101; Carrier gas: Ar; Substrate: Chromosorb W HP; Data type: Kovats RI; Authors: Osmialowski, K.; Halkiewicz, J.; Radecki, A.; Kaliszan, R., Quantum chemical parameters in correlation analysis of gas-liquid chromatographic retention indices of amines, J. Chromatogr., 346, 1985, 53-60.) NIST Spectra nist ri
      432 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 180 C; CAS no: 75649; Active phase: PMS-100; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63.) NIST Spectra nist ri
      435 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 150 C; CAS no: 75649; Active phase: PMS-100; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63.) NIST Spectra nist ri
      438 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 130 C; CAS no: 75649; Active phase: PMS-100; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63.) NIST Spectra nist ri
      484 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 50 C; CAS no: 75649; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Vernon, F., An investigation into hydrogen bonding in gas-liquid chromatography, J. Chromatogr., 63, 1971, 249-257.) NIST Spectra nist ri
      712 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 150 C; CAS no: 75649; Active phase: PEG-2000; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63., Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 180 C; CAS no: 75649; Active phase: PEG-2000; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63.) NIST Spectra nist ri
      715 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 179 C; CAS no: 75649; Active phase: PEG-2000; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63.) NIST Spectra nist ri
      716 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 120 C; CAS no: 75649; Active phase: PEG-2000; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63.) NIST Spectra nist ri
      725 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 152 C; CAS no: 75649; Active phase: PEG-2000; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      501 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 130 C; CAS no: 75649; Active phase: OV-101; Data type: Normal alkane RI; Authors: Qi, Y.; Yang, J.; Xu, L., correlation analysis of the structures and gas liquid chromatographic retention indices of amines, Chin. J. Anal. Chem., 28(2), 2000, 223-227.) NIST Spectra nist ri
      480 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 100 C; CAS no: 75649; Active phase: Squalane; Carrier gas: N2; Data type: Normal alkane RI; Authors: Vernon, F., An investigation into hydrogen bonding in gas-liquid chromatography, J. Chromatogr., 63, 1971, 249-257.) NIST Spectra nist ri
    • Retention Index (Linear):

      729 (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: 75649; 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: 0.7±0.1 g/cm3
Boiling Point: 44.4±0.0 °C at 760 mmHg
Vapour Pressure: 363.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 28.3±0.0 kJ/mol
Flash Point: -8.9±0.0 °C
Index of Refraction: 1.405
Molar Refractivity: 24.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.56
ACD/LogD (pH 5.5): -2.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 26 Å2
Polarizability: 9.5±0.5 10-24cm3
Surface Tension: 23.1±3.0 dyne/cm
Molar Volume: 98.3±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) = 0.72
 Log Kow (Exper. database match) = 0.40
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 62.76 (Adapted Stein & Brown method)
 Melting Pt (deg C): -64.83 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 370 (Mean VP of Antoine & Grain methods)
 MP (exp database): -66.9 deg C
 BP (exp database): 44 deg C
 VP (exp database): 3.72E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 6.224e+005
 log Kow used: 0.40 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1e+006 mg/L (25 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3.4499e+005 mg/L
 Wat Sol (Exper. database match) = 1000000.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.77E-005 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 3.58E-05 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 5.721E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.40 (exp database)
 Log Kaw used: -2.835 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 3.235
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6826
 Biowin2 (Non-Linear Model) : 0.7952
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8499 (weeks )
 Biowin4 (Primary Survey Model) : 3.6321 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5967
 Biowin6 (MITI Non-Linear Model): 0.6427
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4404
 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): 4.96E+004 Pa (372 mm Hg)
 Log Koa (Koawin est ): 3.235
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.05E-011 
 Octanol/air (Koa) model: 4.22E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.18E-009 
 Mackay model : 4.84E-009 
 Octanol/air (Koa) model: 3.37E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 21.5018 E-12 cm3/molecule-sec
 Half-Life = 0.497 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 5.969 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.51E-009 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 36.54
 Log Koc: 1.563 

 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 = 0.500 (BCF = 3.162)
 log Kow used: 0.40 (expkow database)

 Volatilization from Water:
 Henry LC: 3.58E-005 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 14.86 hours
 Half-Life from Model Lake : 233.8 hours (9.742 days)

 Removal In Wastewater Treatment:
 Total removal: 3.74 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.74 percent
 Total to Air: 1.91 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 3.74 21.8 1000 
 Water 47.2 360 1000 
 Soil 49 720 1000 
 Sediment 0.0884 3.24e+003 0 
 Persistence Time: 293 hr




 

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