3-Buten-1-amine C4H9N structure – Flashcards

Flashcard maker : Sean Mitchell

Molecular Formula C4H9N
Average mass 71.121 Da
Density 0.8±0.1 g/cm3
Boiling Point 82.5±19.0 °C at 760 mmHg
Flash Point -3.7±13.7 °C
Molar Refractivity 23.8±0.3 cm3
Polarizability 9.5±0.5 10-24cm3
Surface Tension 25.3±3.0 dyne/cm
Molar Volume 93.3±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Boiling Point:

      74-77 °C Alfa Aesar L20157
    • Experimental Flash Point:

      -5 °C Alfa Aesar
      -5 °F (-20.5556 °C)
      Alfa Aesar L20157
    • Experimental Gravity:

      0.777 g/mL Alfa Aesar L20157
    • Experimental Refraction Index:

      1.424 Alfa Aesar L20157
  • Miscellaneous
    • Safety:

      11/1/1934 12:00:00 AM Alfa Aesar L20157
      11-34 Alfa Aesar L20157
      16-26-36/37/39-45 Alfa Aesar L20157
      3 Alfa Aesar L20157
      9-16-20-23-26-36/37/39-45-60 Alfa Aesar L20157
      Danger Alfa Aesar L20157
      DANGER: FLAMMABLE, CORROSIVE, burns skin and eyes Alfa Aesar L20157
      H225-H314 Alfa Aesar L20157
      Nov-34 Alfa Aesar L20157
      P210-P260-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar L20157

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

Density: 0.8±0.1 g/cm3
Boiling Point: 82.5±19.0 °C at 760 mmHg
Vapour Pressure: 78.5±0.1 mmHg at 25°C
Enthalpy of Vaporization: 32.3±3.0 kJ/mol
Flash Point: -3.7±13.7 °C
Index of Refraction: 1.425
Molar Refractivity: 23.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.61
ACD/LogD (pH 5.5): -2.75
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 26 Å2
Polarizability: 9.5±0.5 10-24cm3
Surface Tension: 25.3±3.0 dyne/cm
Molar Volume: 93.3±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) = 0.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 85.85 (Adapted Stein & Brown method)
 Melting Pt (deg C): -60.18 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 68.3 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 3.482e+005
 log Kow used: 0.70 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.4103e+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 : 1.32E-005 atm-m3/mole
 Group Method: 5.48E-006 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.836E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.70 (KowWin est)
 Log Kaw used: -3.268 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.968
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8675
 Biowin2 (Non-Linear Model) : 0.9572
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0664 (weeks )
 Biowin4 (Primary Survey Model) : 3.7884 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6512
 Biowin6 (MITI Non-Linear Model): 0.7563
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8448
 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): 8.77E+003 Pa (65.8 mm Hg)
 Log Koa (Koawin est ): 3.968
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.42E-010 
 Octanol/air (Koa) model: 2.28E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.24E-008 
 Mackay model : 2.74E-008 
 Octanol/air (Koa) model: 1.82E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 59.1328 E-12 cm3/molecule-sec
 Half-Life = 0.181 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.171 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
 Half-Life = 0.955 Days (at 7E11 mol/cm3)
 Half-Life = 22.920 Hrs
 Fraction sorbed to airborne particulates (phi): 1.99E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 60.68
 Log Koc: 1.783 

 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: 5.48E-006 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 90.96 hours (3.79 days)
 Half-Life from Model Lake : 1063 hours (44.29 days)

 Removal In Wastewater Treatment:
 Total removal: 2.17 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.77 percent
 Total to Air: 0.31 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.563 3.65 1000 
 Water 46.3 360 1000 
 Soil 53.1 720 1000 
 Sediment 0.0887 3.24e+003 0 
 Persistence Time: 334 hr


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