1-Morpholino-1-cyclohexene C10H17NO structure – Flashcards

Flashcard maker : Trina Garrison

Molecular Formula C10H17NO
Average mass 167.248 Da
Density 1.0±0.1 g/cm3
Boiling Point 249.7±0.0 °C at 760 mmHg
Flash Point 68.3±0.0 °C
Molar Refractivity 48.9±0.3 cm3
Polarizability 19.4±0.5 10-24cm3
Surface Tension 39.9±3.0 dyne/cm
Molar Volume 160.0±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Boiling Point:

      118-120 deg C / 10 mm (276.1746-278.9097 °C / 760 mmHg)
      Alfa Aesar
      118-120 °C / 10 mm (276.1746-278.9097 °C / 760 mmHg)
      Alfa Aesar B22004
      118-120 °C / 10 mmHg (276.1746-278.9097 °C / 760 mmHg)
      SynQuest 4H56-1-DK
      118-120 C / 10 mmHg (276.1746-278.9097 °C / 760 mmHg)
      (Literature) LabNetwork LN01307663
    • Experimental Flash Point:

      68 °C Alfa Aesar
      68 °C Alfa Aesar
      68 °F (20 °C)
      Alfa Aesar B22004
      68 °C SynQuest 4H56-1-DK
      68 °C LabNetwork LN01307663
    • Experimental Gravity:

      1.02 g/mL Alfa Aesar B22004
      0.995 g/mL SynQuest 4H56-1-DK
    • Experimental Refraction Index:

      1.5146 Alfa Aesar B22004
  • Miscellaneous
    • Safety:

      26-37 Alfa Aesar B22004
      26-37-60 Alfa Aesar B22004
      36/37/38 Alfa Aesar B22004
      Flammable/Irritant SynQuest 4H56-1-DK, 75169
      H315-H319-H335 Alfa Aesar B22004
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B22004
      R18,R36/37/38 SynQuest 4H56-1-DK, 75169
      S13,S16,S23,S24/25,S26,S28,S33,S36/37/39,S45 SynQuest 4H56-1-DK, 75169
      Warning Alfa Aesar B22004
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B22004
  • Gas Chromatography
    • Retention Index (Kovats):

      1393 (estimated with error: 89) NIST Spectra mainlib_238778, replib_186496, replib_6372
    • Retention Index (Normal Alkane):

      1260 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 670804; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Garkani-Nejad, Z.; Karlovits, M.; Demuth, W.; Stimpfl, T.; Vycudilik, W.; Jalali-Heravi, M.; Varmuza, K., Prediction of gas chromatographic retention indices of a diverse set of toxicologically relevant compounds, J. Chromatogr. A, 1028, 2004, 287-295.) 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: 249.7±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.7±3.0 kJ/mol
Flash Point: 68.3±0.0 °C
Index of Refraction: 1.524
Molar Refractivity: 48.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.49
ACD/LogD (pH 5.5): 1.17
ACD/BCF (pH 5.5): 2.82
ACD/KOC (pH 5.5): 41.53
ACD/LogD (pH 7.4): 2.00
ACD/BCF (pH 7.4): 18.95
ACD/KOC (pH 7.4): 279.35
Polar Surface Area: 12 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 39.9±3.0 dyne/cm
Molar Volume: 160.0±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) = 1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 242.38 (Adapted Stein & Brown method)
 Melting Pt (deg C): 46.20 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0252 (Modified Grain method)
 Subcooled liquid VP: 0.0393 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): 1.745e+004
 log Kow used: 1.84 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2.1658e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 8.36E-007 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.178E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.84 (KowWin est)
 Log Kaw used: -4.466 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.306
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.1153
 Biowin2 (Non-Linear Model) : 0.0066
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5661 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3087 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2952
 Biowin6 (MITI Non-Linear Model): 0.2094
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.5297
 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): 5.24 Pa (0.0393 mm Hg)
 Log Koa (Koawin est ): 6.306
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.73E-007 
 Octanol/air (Koa) model: 4.97E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.07E-005 
 Mackay model : 4.58E-005 
 Octanol/air (Koa) model: 3.97E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 198.0827 E-12 cm3/molecule-sec
 Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.648 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
 Half-Life = 0.155 Days (at 7E11 mol/cm3)
 Half-Life = 3.720 Hrs
 Fraction sorbed to airborne particulates (phi): 3.32E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 144.2
 Log Koc: 2.159 

 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 = 0.714 (BCF = 5.174)
 log Kow used: 1.84 (estimated)

 Volatilization from Water:
 Henry LC: 8.36E-007 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 907 hours (37.79 days)
 Half-Life from Model Lake : 1E+004 hours (416.8 days)

 Removal In Wastewater Treatment:
 Total removal: 2.17 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 2.03 percent
 Total to Air: 0.05 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.066 0.961 1000 
 Water 34.6 900 1000 
 Soil 65.2 1.8e+003 1000 
 Sediment 0.113 8.1e+003 0 
 Persistence Time: 743 hr


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