2-Pentanamine C5H13N structure – Flashcards

Flashcard maker : Jonathan Walsh

C5H13N structure
Molecular Formula C5H13N
Average mass 87.163 Da
Density 0.8±0.1 g/cm3
Boiling Point 92.7±8.0 °C at 760 mmHg
Flash Point 35.0±0.0 °C
Molar Refractivity 28.7±0.3 cm3
Polarizability 11.4±0.5 10-24cm3
Surface Tension 25.0±3.0 dyne/cm
Molar Volume 115.1±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Boiling Point:

      91 °C Arkema
      90-92 °C SynQuest 64473, 3130-1-X3
      90.5-91.5 °C (Literature) LabNetwork LN00244559
    • Experimental Flash Point:

      35 °C SynQuest 64473, 3130-1-X3
      -6 °C LabNetwork LN00244559
    • Experimental Gravity:

      0.736 g/mL Arkema
      0.736 g/mL SynQuest 3130-1-X3
    • Experimental Refraction Index:

      1.4 SynQuest 3130-1-X3
      1.405 Alfa Aesar L01769
      1.402 SynQuest 64473, 3130-1-X3
  • Miscellaneous
    • Safety:

      CORROSIVE Alfa Aesar L01769
      Corrosive/Flammable SynQuest 3130-1-X3, 64473
  • Gas Chromatography
    • Retention Index (Kovats):

      697 (estimated with error: 83) NIST Spectra mainlib_118269, replib_160279, replib_235392

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

Density: 0.8±0.1 g/cm3
Boiling Point: 92.7±8.0 °C at 760 mmHg
Vapour Pressure: 51.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.2±3.0 kJ/mol
Flash Point: 35.0±0.0 °C
Index of Refraction: 1.413
Molar Refractivity: 28.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.28
ACD/LogD (pH 5.5): -2.00
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.89
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 26 Å2
Polarizability: 11.4±0.5 10-24cm3
Surface Tension: 25.0±3.0 dyne/cm
Molar Volume: 115.1±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) = 1.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 97.33 (Adapted Stein & Brown method)
 Melting Pt (deg C): -57.81 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 52.7 (Mean VP of Antoine & Grain methods)
 BP (exp database): 92 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.097e+005
 log Kow used: 1.25 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 81296 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.35E-005 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 5.510E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.25 (KowWin est)
 Log Kaw used: -3.017 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.267
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8599
 Biowin2 (Non-Linear Model) : 0.9469
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0310 (weeks )
 Biowin4 (Primary Survey Model) : 3.7653 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5351
 Biowin6 (MITI Non-Linear Model): 0.6278
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7404
 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): 6.72E+003 Pa (50.4 mm Hg)
 Log Koa (Koawin est ): 4.267
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.46E-010 
 Octanol/air (Koa) model: 4.54E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.61E-008 
 Mackay model : 3.57E-008 
 Octanol/air (Koa) model: 3.63E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 46.0881 E-12 cm3/molecule-sec
 Half-Life = 0.232 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.785 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.59E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 93.81
 Log Koc: 1.972 

 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 = 0.264 (BCF = 1.838)
 log Kow used: 1.25 (estimated)

 Volatilization from Water:
 Henry LC: 2.35E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 24.21 hours (1.009 days)
 Half-Life from Model Lake : 342.4 hours (14.27 days)

 Removal In Wastewater Treatment:
 Total removal: 3.18 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.80 percent
 Total to Air: 1.28 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.952 5.57 1000 
 Water 42.1 360 1000 
 Soil 56.9 720 1000 
 Sediment 0.0899 3.24e+003 0 
 Persistence Time: 327 hr


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