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Trihexylamine C18H39N structure – Flashcards

Flashcard maker : Lisa Currey

Contents

Experimental Melting Point:
Experimental Boiling Point:
Experimental Flash Point:
Experimental Gravity:
Experimental Refraction Index:
Safety:
Retention Index (Kovats):
Retention Index (Normal Alkane):

Molecular Formula	C₁₈H₃₉N
Average mass	269.509 Da
Density	0.8±0.1 g/cm³
Boiling Point	263.5±0.0 °C at 760 mmHg
Flash Point	116.1±6.1 °C
Molar Refractivity	89.2±0.3 cm³
Polarizability	35.3±0.5 10^-24cm³
Surface Tension	29.2±3.0 dyne/cm
Molar Volume	332.9±3.0 cm³

Experimental data
Predicted – ACD/Labs
Predicted – EPISuite
Predicted – ChemAxon

Experimental Physico-chemical Properties
- Experimental Melting Point:
  
  <-75 °C Alfa Aesar
  
  <-75 °C Alfa Aesar B23716
- Experimental Boiling Point:
  
  263-265 °C Alfa Aesar
  
  263-265 °C Alfa Aesar B23716
  
  263-265 °C SynQuest 60401, 3132-1-X0
- Experimental Flash Point:
  
  144 °C Alfa Aesar
  
  144 °C Alfa Aesar
  
  144 °F (62.2222 °C)
  Alfa Aesar B23716
  
  113 °C SynQuest 60401, 3132-1-X0
  
  132 °C LabNetwork LN00196236
- Experimental Gravity:
  
  0.798 g/mL Alfa Aesar B23716
  
  0.79 g/mL SynQuest 3132-1-X0
- Experimental Refraction Index:
  
  1.4415 Alfa Aesar B23716

Miscellaneous

Safety:

22-36/38-51/53 Alfa Aesar B23716

26-36/37-61 Alfa Aesar B23716

9 Alfa Aesar B23716

H302-H315-H319-H411 Alfa Aesar B23716

Harmful/Irritant SynQuest 3132-1-X0, 60401

P280-P273-P305+P351+P338-P362-P301+P312-P501a Alfa Aesar B23716

Warning Alfa Aesar B23716

WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar B23716

Gas Chromatography

Retention Index (Kovats):

1860 (estimated with error: 83) NIST Spectra mainlib_231680, replib_13036, replib_23073

1740 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 100 C; End T: 270 C; CAS no: 102863; Active phase: DB-1; Carrier gas: He; Data type: Kovats RI; Authors: Hall, G.L.; Whitehead, W.E.; Mourer, C.R.; Shibamoto, T., A new gas chromatographic retention index for pesticides and related compounds, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 266-271.) NIST Spectra nist ri

1741 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 100 C; End T: 270 C; CAS no: 102863; Active phase: DB-5; Carrier gas: He; Data type: Kovats RI; Authors: Hall, G.L.; Whitehead, W.E.; Mourer, C.R.; Shibamoto, T., A new gas chromatographic retention index for pesticides and related compounds, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 266-271.) NIST Spectra nist ri

Retention Index (Normal Alkane):

1730 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 102863; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) 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:	263.5±0.0 °C at 760 mmHg
Vapour Pressure:	0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization:	50.1±3.0 kJ/mol
Flash Point:	116.1±6.1 °C
Index of Refraction:	1.448
Molar Refractivity:	89.2±0.3 cm³
#H bond acceptors:	1
#H bond donors:	0
#Freely Rotating Bonds:	15
#Rule of 5 Violations:	1

ACD/LogP:	8.03
ACD/LogD (pH 5.5):	4.53
ACD/BCF (pH 5.5):	297.32
ACD/KOC (pH 5.5):	270.75
ACD/LogD (pH 7.4):	4.85
ACD/BCF (pH 7.4):	612.30
ACD/KOC (pH 7.4):	557.58
Polar Surface Area:	3 Å²
Polarizability:	35.3±0.5 10^-24cm³
Surface Tension:	29.2±3.0 dyne/cm
Molar Volume:	332.9±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) = 7.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 320.74 (Adapted Stein & Brown method)
 Melting Pt (deg C): 62.77 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00646 (Modified Grain method)
 BP (exp database): 261.7 deg C
 Subcooled liquid VP: 0.0145 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 0.08883
 log Kow used: 7.41 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.042172 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.56E-003 atm-m3/mole
 Group Method: 1.41E-002 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.579E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 7.41 (KowWin est)
 Log Kaw used: -0.980 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.390
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7393
 Biowin2 (Non-Linear Model) : 0.9234
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.2438 (weeks )
 Biowin4 (Primary Survey Model) : 3.9781 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5680
 Biowin6 (MITI Non-Linear Model): 0.6001
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.0408
 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): 1.93 Pa (0.0145 mm Hg)
 Log Koa (Koawin est ): 8.390
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.55E-006 
 Octanol/air (Koa) model: 6.03E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.6E-005 
 Mackay model : 0.000124 
 Octanol/air (Koa) model: 0.0048 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 114.7178 E-12 cm3/molecule-sec
 Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.119 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 9.01E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.661E+005
 Log Koc: 5.220 

 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 = 2.755 (BCF = 568.9)
 log Kow used: 7.41 (estimated)

 Volatilization from Water:
 Henry LC: 0.0141 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.743 hours
 Half-Life from Model Lake : 156.7 hours (6.528 days)

 Removal In Wastewater Treatment:
 Total removal: 94.02 percent
 Total biodegradation: 0.77 percent
 Total sludge adsorption: 92.84 percent
 Total to Air: 0.41 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.0883 2.24 1000 
 Water 3.91 360 1000 
 Soil 28.8 720 1000 
 Sediment 67.2 3.24e+003 0 
 Persistence Time: 1.2e+003 hr

Click to predict properties on the Chemicalize site

Trihexylamine C18H39N structure – Flashcards

Experimental Melting Point:

Experimental Boiling Point:

Experimental Flash Point:

Experimental Gravity:

Experimental Refraction Index:

Safety:

Retention Index (Kovats):

Retention Index (Normal Alkane):

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