N-Cyclohexylacetamide C8H15NO structure – Flashcards

Flashcard maker : Roman Peck

C8H15NO structure
Molecular Formula C8H15NO
Average mass 141.211 Da
Density 1.0±0.1 g/cm3
Boiling Point 291.3±7.0 °C at 760 mmHg
Flash Point 166.9±3.1 °C
Molar Refractivity 40.8±0.4 cm3
Polarizability 16.2±0.5 10-24cm3
Surface Tension 32.3±5.0 dyne/cm
Molar Volume 147.7±5.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Gas Chromatography
    • Retention Index (Kovats):

      1280 (estimated with error: 83) NIST Spectra mainlib_244741, replib_288932, replib_3789
      1313 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 180 C; CAS no: 1124534; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W AW; Data type: Kovats RI; Authors: Krawczyk, W.; Piotrowski, G.T., Relationships Between Structure and Retention Index for N-Substituted Amides of Aliphatic Acids on a Non-Polar Column, J. Chromatogr., 463, 1989, 297-304.) NIST Spectra nist ri
      1268 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 2.7 m; Column type: Packed; Start T: 150 C; CAS no: 1124534; Active phase: Apiezon L; Carrier gas: N2; Substrate: Chromosorb G-AW; Data type: Kovats RI; Authors: Zhuravleva I.L.; Golovnya R.V.; Palamarchuk L.F.; Kishkovskii Z.N., Gas-chromatographic determination of N-monoalkylacetamides, J. Anal. Chem. USSR (Engl. Transl.), 33(11), 1978, 1717-1719.) NIST Spectra nist ri
      2113 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 2.7 m; Column type: Packed; Start T: 150 C; CAS no: 1124534; Active phase: Polyethylene Glycol; Carrier gas: N2; Substrate: Chromosorb G-AW; Data type: Kovats RI; Authors: Zhuravleva I.L.; Golovnya R.V.; Palamarchuk L.F.; Kishkovskii Z.N., Gas-chromatographic determination of N-monoalkylacetamides, J. Anal. Chem. USSR (Engl. Transl.), 33(11), 1978, 1717-1719.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 291.3±7.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.1±3.0 kJ/mol
Flash Point: 166.9±3.1 °C
Index of Refraction: 1.464
Molar Refractivity: 40.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.01
ACD/LogD (pH 5.5): 1.72
ACD/BCF (pH 5.5): 11.86
ACD/KOC (pH 5.5): 204.45
ACD/LogD (pH 7.4): 1.72
ACD/BCF (pH 7.4): 11.86
ACD/KOC (pH 7.4): 204.45
Polar Surface Area: 29 Å2
Polarizability: 16.2±0.5 10-24cm3
Surface Tension: 32.3±5.0 dyne/cm
Molar Volume: 147.7±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) = 1.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 288.68 (Adapted Stein & Brown method)
 Melting Pt (deg C): 79.22 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00108 (Modified Grain method)
 Subcooled liquid VP: 0.00355 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): 3751
 log Kow used: 1.57 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 61406 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.46E-008 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 5.350E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.57 (KowWin est)
 Log Kaw used: -5.739 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.309
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8905
 Biowin2 (Non-Linear Model) : 0.9757
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8329 (weeks )
 Biowin4 (Primary Survey Model) : 3.8494 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5301
 Biowin6 (MITI Non-Linear Model): 0.6005
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.3720
 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): 0.473 Pa (0.00355 mm Hg)
 Log Koa (Koawin est ): 7.309
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.34E-006 
 Octanol/air (Koa) model: 5E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000229 
 Mackay model : 0.000507 
 Octanol/air (Koa) model: 0.0004 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 24.7008 E-12 cm3/molecule-sec
 Half-Life = 0.433 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 5.196 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000368 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 34.36
 Log Koc: 1.536 

 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 = 0.512 (BCF = 3.247)
 log Kow used: 1.57 (estimated)

 Volatilization from Water:
 Henry LC: 4.46E-008 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.56E+004 hours (650 days)
 Half-Life from Model Lake : 1.703E+005 hours (7095 days)

 Removal In Wastewater Treatment:
 Total removal: 2.00 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.90 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.509 10.4 1000 
 Water 32.2 360 1000 
 Soil 67.2 720 1000 
 Sediment 0.0796 3.24e+003 0 
 Persistence Time: 505 hr




 

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