Aminomethyl propanol C4H11NO structure – Flashcards

Flashcard maker : Thomas Owen

Molecular Formula C4H11NO
Average mass 89.136 Da
Density 0.9±0.1 g/cm3
Boiling Point 169.0±0.0 °C at 760 mmHg
Flash Point 61.0±19.8 °C
Molar Refractivity 25.6±0.3 cm3
Polarizability 10.2±0.5 10-24cm3
Surface Tension 35.4±3.0 dyne/cm
Molar Volume 96.1±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      3 °C Jean-Claude Bradley Open Melting Point Dataset 17632
      3 °C SynQuest 4156-1-Z4
    • Experimental Boiling Point:

      169 °C Matrix Scientific
      169 °C Matrix Scientific 001596
      169 °C SynQuest 66020, 4156-1-Z4
      169 °C Oakwood
      [002496]
      169 °C LabNetwork LN00114208
    • Experimental Gravity:

      0.93 g/mL Matrix Scientific 001596
      0.93 g/mL SynQuest 4156-1-Z4
      0.94 g/mL Oakwood
      [002496]
      0.94 g/mL Fluorochem
      0.94 g/l Fluorochem 002496
  • Miscellaneous
    • Appearance:

      colourless or slightly yellow liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Combustible. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      Corrosive/Hygroscopic/Store under Argon SynQuest 4156-1-Z4
      HYGROSCOPIC, FLAMMABLE, CORROSIVE Matrix Scientific 001596
      Irritant/Hygroscopic SynQuest 4156-1-Z4, 66020
      Treat as potentially harmful. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      824 (estimated with error: 89) NIST Spectra mainlib_133914, replib_230281, replib_290598

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

Density: 0.9±0.1 g/cm3
Boiling Point: 169.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.6 mmHg at 25°C
Enthalpy of Vaporization: 47.2±6.0 kJ/mol
Flash Point: 61.0±19.8 °C
Index of Refraction: 1.446
Molar Refractivity: 25.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.43
ACD/LogD (pH 5.5): -3.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.81
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 46 Å2
Polarizability: 10.2±0.5 10-24cm3
Surface Tension: 35.4±3.0 dyne/cm
Molar Volume: 96.1±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) = -0.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 153.11 (Adapted Stein & Brown method)
 Melting Pt (deg C): -16.75 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.459 (Mean VP of Antoine & Grain methods)
 MP (exp database): 3 deg C
 BP (exp database): 169 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1e+006
 log Kow used: -0.70 (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 : 6.48E-010 atm-m3/mole
 Group Method: 3.30E-010 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 5.384E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.70 (KowWin est)
 Log Kaw used: -7.577 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.877
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0177
 Biowin2 (Non-Linear Model) : 0.9815
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1866 (weeks )
 Biowin4 (Primary Survey Model) : 3.8919 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6899
 Biowin6 (MITI Non-Linear Model): 0.8101
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.9527
 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): 54.5 Pa (0.409 mm Hg)
 Log Koa (Koawin est ): 6.877
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.5E-008 
 Octanol/air (Koa) model: 1.85E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.99E-006 
 Mackay model : 4.4E-006 
 Octanol/air (Koa) model: 0.000148 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 43.4127 E-12 cm3/molecule-sec
 Half-Life = 0.246 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.957 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.19E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2.973
 Log Koc: 0.473 

 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: -0.70 (estimated)

 Volatilization from Water:
 Henry LC: 3.3E-010 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.675E+006 hours (6.98E+004 days)
 Half-Life from Model Lake : 1.827E+007 hours (7.614E+005 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 0.00769 5.91 1000 
 Water 39 360 1000 
 Soil 60.9 720 1000 
 Sediment 0.0714 3.24e+003 0 
 Persistence Time: 576 hr




 

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