UNII:W9EN9DLM98 C9H21NO3 structure

Flashcard maker : Alice Rees

Molecular Formula C9H21NO3
Average mass 191.268 Da
Density 1.1±0.1 g/cm3
Boiling Point 296.4±0.0 °C at 760 mmHg
Flash Point 167.0±21.0 °C
Molar Refractivity 51.9±0.3 cm3
Polarizability 20.6±0.5 10-24cm3
Surface Tension 43.9±3.0 dyne/cm
Molar Volume 178.0±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      48-52 °C Alfa Aesar
      45 °C Jean-Claude Bradley Open Melting Point Dataset 17681
      48-52 °C Alfa Aesar A19966
      18 °C Biosynth J-660022
      48-52 °C (Literature) LabNetwork LN00193060
    • Experimental Boiling Point:

      189-191 deg C / 23 mm (338.4465-341.0347 °C / 760 mmHg)
      Alfa Aesar
      189-191 °C / 23 mm (338.4465-341.0347 °C / 760 mmHg)
      Alfa Aesar A19966
      245.2 °C Biosynth J-660022
    • Experimental Flash Point:

      110 °C Alfa Aesar
      110 °C Alfa Aesar
      110 °F (43.3333 °C)
      Alfa Aesar A19966
      160 °C LabNetwork LN00193060
    • Experimental Gravity:

      102.1 g/mL Biosynth J-660022
  • Miscellaneous
    • Safety:

      2/26/1961 Alfa Aesar A19966
      2/26/1961 12:00:00 AM Alfa Aesar A19966
      2-26-61 Alfa Aesar A19966
      36-52/53 Alfa Aesar A19966
      H319-H412 Alfa Aesar A19966
      P280-P273-P264-P305+P351+P338-P337+P313-P501a Alfa Aesar A19966
      Warning Alfa Aesar A19966
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A19966
      WARNING: Irritates skin and eyes Alfa Aesar A19966
  • Gas Chromatography
    • Retention Index (Kovats):

      1452 (estimated with error: 89) NIST Spectra mainlib_232195, replib_75959, replib_290909

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

Density: 1.1±0.1 g/cm3
Boiling Point: 296.4±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 62.2±6.0 kJ/mol
Flash Point: 167.0±21.0 °C
Index of Refraction: 1.495
Molar Refractivity: 51.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -0.07
ACD/LogD (pH 5.5): -2.90
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.60
Polar Surface Area: 64 Å2
Polarizability: 20.6±0.5 10-24cm3
Surface Tension: 43.9±3.0 dyne/cm
Molar Volume: 178.0±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) = -1.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 313.35 (Adapted Stein & Brown method)
 Melting Pt (deg C): 78.63 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.86E-005 (Modified Grain method)
 MP (exp database): 45 deg C
 BP (exp database): 305 deg C
 Subcooled liquid VP: 2.83E-005 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): 1e+006
 log Kow used: -1.22 (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 : 9.77E-012 atm-m3/mole
 Group Method: 4.35E-018 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.681E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -1.22 (KowWin est)
 Log Kaw used: -9.399 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.179
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9274
 Biowin2 (Non-Linear Model) : 0.8058
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0016 (weeks )
 Biowin4 (Primary Survey Model) : 3.6721 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5392
 Biowin6 (MITI Non-Linear Model): 0.5558
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.4988
 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): 0.00377 Pa (2.83E-005 mm Hg)
 Log Koa (Koawin est ): 8.179
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000795 
 Octanol/air (Koa) model: 3.71E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0279 
 Mackay model : 0.0598 
 Octanol/air (Koa) model: 0.00296 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 124.0290 E-12 cm3/molecule-sec
 Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.035 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0439 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 10
 Log Koc: 1.000 

 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: -1.22 (estimated)

 Volatilization from Water:
 Henry LC: 9.77E-012 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 8.288E+007 hours (3.453E+006 days)
 Half-Life from Model Lake : 9.041E+008 hours (3.767E+007 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.75 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 0.000233 2.07 1000 
 Water 39 360 1000 
 Soil 60.9 720 1000 
 Sediment 0.0713 3.24e+003 0 
 Persistence Time: 579 hr


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