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cyclohexylethylamine C8H17N structure – Flashcards

Flashcard maker : Cindy Krause

Contents

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

Molecular Formula	C₈H₁₇N
Average mass	127.227 Da
Density	0.8±0.1 g/cm³
Boiling Point	164.0±0.0 °C at 760 mmHg
Flash Point	42.9±15.8 °C
Molar Refractivity	40.7±0.4 cm³
Polarizability	16.1±0.5 10^-24cm³
Surface Tension	28.3±5.0 dyne/cm
Molar Volume	150.5±5.0 cm³

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

Experimental Physico-chemical Properties
- Experimental Boiling Point:
  
  164 °C Arkema
  [ARK35]
  
  163-166 °C Alfa Aesar L14221
  
  165 °C LabNetwork LN00173479
- Experimental Flash Point:
  
  45 °C Alfa Aesar
  
  45 °F (7.2222 °C)
  Alfa Aesar L14221
  
  111 °C LabNetwork LN00173479
- Experimental Gravity:
  
  0.844 g/mL Arkema
  [ARK35]
  
  0.85 g/mL Alfa Aesar L14221
- Experimental Refraction Index:
  
  1.452 Alfa Aesar L14221

Miscellaneous

Safety:

10-20/21/22-34 Alfa Aesar L14221

26-36/37/39-45 Alfa Aesar L14221

8 Alfa Aesar L14221

CORROSIVE / HARMFUL Alfa Aesar L14221

Danger Alfa Aesar L14221

H314-H226-H302-H312-H332 Alfa Aesar L14221

IRRITANT Matrix Scientific 075350

P210-P260-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar L14221

Gas Chromatography

Retention Index (Kovats):

1078 (estimated with error: 83) NIST Spectra mainlib_2590, replib_20653, replib_30540

996 (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: 5459938; Active phase: Apiezon L; Carrier gas: N2; Substrate: Chromosorb GAW; Data type: Kovats RI; Authors: Golovnya, R.V.; Zhuravleva, I.L.; Svetlova, N.I.; Grigor’eva, D.N.; Terenina, M.B.; Gutnik, S.B., Gas-chromatographic behavior of secondary isoaliphatic and alicyclic amines, J. Anal. Chem. USSR (Engl. Transl.), 36(4), 1981, 501-505, In original 742-747.) 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:	164.0±0.0 °C at 760 mmHg
Vapour Pressure:	2.0±0.3 mmHg at 25°C
Enthalpy of Vaporization:	40.1±3.0 kJ/mol
Flash Point:	42.9±15.8 °C
Index of Refraction:	1.453
Molar Refractivity:	40.7±0.4 cm³
#H bond acceptors:	1
#H bond donors:	1
#Freely Rotating Bonds:	2
#Rule of 5 Violations:	0

ACD/LogP:	2.16
ACD/LogD (pH 5.5):	-0.99
ACD/BCF (pH 5.5):	1.00
ACD/KOC (pH 5.5):	1.00
ACD/LogD (pH 7.4):	-0.91
ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 7.4):	1.00
Polar Surface Area:	12 Å²
Polarizability:	16.1±0.5 10^-24cm³
Surface Tension:	28.3±5.0 dyne/cm
Molar Volume:	150.5±5.0 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) = 2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 171.31 (Adapted Stein & Brown method)
 Melting Pt (deg C): -23.42 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.08 (Mean VP of Antoine & Grain methods)
 BP (exp database): 164 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 5917
 log Kow used: 2.59 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 28088 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.01E-005 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 5.885E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.59 (KowWin est)
 Log Kaw used: -2.785 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.375
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8408
 Biowin2 (Non-Linear Model) : 0.9099
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9424 (weeks )
 Biowin4 (Primary Survey Model) : 3.7075 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5278
 Biowin6 (MITI Non-Linear Model): 0.5175
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3992
 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): 252 Pa (1.89 mm Hg)
 Log Koa (Koawin est ): 5.375
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.19E-008 
 Octanol/air (Koa) model: 5.82E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.3E-007 
 Mackay model : 9.52E-007 
 Octanol/air (Koa) model: 4.66E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 106.2145 E-12 cm3/molecule-sec
 Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.208 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 6.91E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 108.1
 Log Koc: 2.034 

 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 = 1.293 (BCF = 19.63)
 log Kow used: 2.59 (estimated)

 Volatilization from Water:
 Henry LC: 4.01E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 17.62 hours
 Half-Life from Model Lake : 286.8 hours (11.95 days)

 Removal In Wastewater Treatment:
 Total removal: 5.42 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 3.23 percent
 Total to Air: 2.09 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.31 2.42 1000 
 Water 25.6 360 1000 
 Soil 73.9 720 1000 
 Sediment 0.207 3.24e+003 0 
 Persistence Time: 420 hr

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cyclohexylethylamine C8H17N structure – Flashcards

Experimental Boiling Point:

Experimental Flash Point:

Experimental Gravity:

Experimental Refraction Index:

Safety:

Retention Index (Kovats):

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