1,4-Oxazepane C5H11NO structure – Flashcards

Flashcard maker : Rosa Sloan

C5H11NO structure
Molecular Formula C5H11NO
Average mass 101.147 Da
Density 0.9±0.1 g/cm3
Boiling Point 151.6±23.0 °C at 760 mmHg
Flash Point 47.5±12.1 °C
Molar Refractivity 28.0±0.3 cm3
Polarizability 11.1±0.5 10-24cm3
Surface Tension 28.7±3.0 dyne/cm
Molar Volume 111.3±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      158-164 °C Alfa Aesar
      158-164 °C Alfa Aesar B21749
    • Experimental Boiling Point:

      146-148 °C Oakwood
      [061573]
    • Experimental LogP:

      -0.459 Vitas-M STK505473
  • Miscellaneous
    • Safety:

      26-37 Alfa Aesar B21749
      36/37/38 Alfa Aesar B21749
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar B21749
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B21749

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

Density: 0.9±0.1 g/cm3
Boiling Point: 151.6±23.0 °C at 760 mmHg
Vapour Pressure: 3.6±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.8±3.0 kJ/mol
Flash Point: 47.5±12.1 °C
Index of Refraction: 1.418
Molar Refractivity: 28.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.46
ACD/LogD (pH 5.5): -3.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.77
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 21 Å2
Polarizability: 11.1±0.5 10-24cm3
Surface Tension: 28.7±3.0 dyne/cm
Molar Volume: 111.3±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) = -0.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 158.32 (Adapted Stein & Brown method)
 Melting Pt (deg C): -4.28 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.72 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1e+006
 log Kow used: -0.07 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.51E-007 atm-m3/mole
 Group Method: 4.55E-009 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.620E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.07 (KowWin est)
 Log Kaw used: -5.209 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.139
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5059
 Biowin2 (Non-Linear Model) : 0.3214
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9914 (weeks )
 Biowin4 (Primary Survey Model) : 3.7353 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5446
 Biowin6 (MITI Non-Linear Model): 0.5979
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1561
 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): 331 Pa (2.48 mm Hg)
 Log Koa (Koawin est ): 5.139
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 9.07E-009 
 Octanol/air (Koa) model: 3.38E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.28E-007 
 Mackay model : 7.26E-007 
 Octanol/air (Koa) model: 2.7E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 122.1222 E-12 cm3/molecule-sec
 Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.051 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 5.27E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 9.372
 Log Koc: 0.972 

 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 = 0.500 (BCF = 3.162)
 log Kow used: -0.07 (estimated)

 Volatilization from Water:
 Henry LC: 4.55E-009 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.294E+005 hours (5392 days)
 Half-Life from Model Lake : 1.412E+006 hours (5.883E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 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 0.0776 2.1 1000 
 Water 40.9 360 1000 
 Soil 59 720 1000 
 Sediment 0.0754 3.24e+003 0 
 Persistence Time: 493 hr




 

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