1-(N-Morpholino)cyclopentene C9H15NO structure – Flashcards

Flashcard maker : Ruth Blanco

Molecular Formula C9H15NO
Average mass 153.221 Da
Density 1.1±0.1 g/cm3
Boiling Point 227.8±0.0 °C at 760 mmHg
Flash Point 60.0±0.0 °C
Molar Refractivity 44.3±0.3 cm3
Polarizability 17.6±0.5 10-24cm3
Surface Tension 42.0±3.0 dyne/cm
Molar Volume 142.2±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Boiling Point:

      105-106 deg C / 12 mm (252.0968-253.4502 °C / 760 mmHg)
      Alfa Aesar
      105-106 °C / 12 mm (252.0968-253.4502 °C / 760 mmHg)
      Alfa Aesar L00262
    • Experimental Flash Point:

      64 °C Alfa Aesar
      64 °C Alfa Aesar
      64 °F (17.7778 °C)
      Alfa Aesar L00262
      60 °C LabNetwork LN01305018
    • Experimental Gravity:

      0.957 g/mL Alfa Aesar L00262
    • Experimental Refraction Index:

      1.5118 Alfa Aesar L00262
  • Miscellaneous
    • Safety:

      23-26-37 Alfa Aesar L00262
      36/37/38 Alfa Aesar L00262
      H315-H319-H335 Alfa Aesar L00262
      IRRITANT Alfa Aesar L00262
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar L00262
      Warning Alfa Aesar L00262
      WARNING: Irritates lungs, eyes, skin Alfa Aesar L00262
  • Gas Chromatography
    • Retention Index (Kovats):

      1273 (estimated with error: 89) NIST Spectra mainlib_108508, replib_343127, replib_156723

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

Density: 1.1±0.1 g/cm3
Boiling Point: 227.8±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.4±3.0 kJ/mol
Flash Point: 60.0±0.0 °C
Index of Refraction: 1.536
Molar Refractivity: 44.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.92
ACD/LogD (pH 5.5): 0.83
ACD/BCF (pH 5.5): 1.58
ACD/KOC (pH 5.5): 27.68
ACD/LogD (pH 7.4): 1.65
ACD/BCF (pH 7.4): 10.34
ACD/KOC (pH 7.4): 181.18
Polar Surface Area: 12 Å2
Polarizability: 17.6±0.5 10-24cm3
Surface Tension: 42.0±3.0 dyne/cm
Molar Volume: 142.2±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) = 1.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 222.32 (Adapted Stein & Brown method)
 Melting Pt (deg C): 29.70 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0986 (Modified Grain method)
 BP (exp database): 105-106 @ 12 mm Hg deg C
 Subcooled liquid VP: 0.109 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): 5.311e+004
 log Kow used: 1.35 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 4.2503e+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 : 6.30E-007 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.743E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.35 (KowWin est)
 Log Kaw used: -4.589 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.939
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.1220
 Biowin2 (Non-Linear Model) : 0.0080
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5971 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3289 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3172
 Biowin6 (MITI Non-Linear Model): 0.2386
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.4096
 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): 14.5 Pa (0.109 mm Hg)
 Log Koa (Koawin est ): 5.939
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.06E-007 
 Octanol/air (Koa) model: 2.13E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 7.46E-006 
 Mackay model : 1.65E-005 
 Octanol/air (Koa) model: 1.71E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 195.3338 E-12 cm3/molecule-sec
 Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.657 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): 1.2E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 78.19
 Log Koc: 1.893 

 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 = 0.336 (BCF = 2.166)
 log Kow used: 1.35 (estimated)

 Volatilization from Water:
 Henry LC: 6.3E-007 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1152 hours (47.99 days)
 Half-Life from Model Lake : 1.267E+004 hours (527.8 days)

 Removal In Wastewater Treatment:
 Total removal: 1.97 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.84 percent
 Total to Air: 0.04 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.0798 0.971 1000 
 Water 44.6 900 1000 
 Soil 55.2 1.8e+003 1000 
 Sediment 0.105 8.1e+003 0 
 Persistence Time: 633 hr


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