Cadaverine C5H14N2 structure

Flashcard maker : Sienna Rogers

C5H14N2 structure
Molecular FormulaC5H14N2
Average mass102.178 Da
Density0.9±0.1 g/cm3
Boiling Point179.0±8.0 °C at 760 mmHg
Flash Point76.5±24.8 °C
Molar Refractivity32.3±0.3 cm3
Polarizability12.8±0.5 10-24cm3
Surface Tension35.5±3.0 dyne/cm
Molar Volume118.4±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      9 °C Alfa Aesar
      9 °C Jean-Claude Bradley Open Melting Point Dataset 448, 26594
      9 °C Alfa Aesar B23039
      9 °C LabNetwork LN00194726
    • Experimental Boiling Point:

      178-180 °C Alfa Aesar
      178-180 °C Oxford University Chemical Safety Data (No longer updated) More details
      178-180 °C Alfa Aesar B23039
      178-180 °C LabNetwork LN00194726
    • Experimental Flash Point:

      14 °C TCI D0108
      62 °C Oxford University Chemical Safety Data (No longer updated) More details
      63 °C LabNetwork LN00194726
    • Experimental Gravity:

      0.873 g/mL Alfa Aesar B23039
      0.873 g/mL Fluorochem
      0.873 g/l Fluorochem 208616
    • Experimental Refraction Index:

      1.4563 Alfa Aesar B23039
  • Miscellaneous
    • Appearance:

      colourless to light yellow liquid with a very unpleasant smell Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with acid chlorides, acids, acid anhydrides, strong oxidizing agents,carbon dioxide. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      26-36/37/39-45 Alfa Aesar B23039
      34 Alfa Aesar B23039
      8 Alfa Aesar B23039
      Corrosive/Store under Argon SynQuest 3130-1-20
      Danger Alfa Aesar B23039
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar B23039
      H314 Alfa Aesar B23039
      P280-P305+P351+P338-P309-P310 Alfa Aesar B23039
      Safety glasses, good ventilation, gloves. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      1004 (estimated with error: 83) NIST Spectra mainlib_227762, replib_233752
      1035 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 462942; Active phase: SE-30; Carrier gas: He; Substrate: Chromosorb G HP (80-100 mesh); Data type: Kovats RI; Authors: Ramsey, J.D.; Lee, T.D.; Osselton, M.D.; Moffat, A.C., Gas-liquid chromatographic retention indices of 296 non-drug substances on SE-30 or OV-1 likely to be encountered in toxicological analyses, J. Chromatogr., 184, 1980, 185-206.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1035 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Other; CAS no: 462942; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
    • Retention Index (Linear):

      960 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.53 mm; Column length: 15 m; Column type: Capillary; Description: 40C(3min)=>8C/min=>200(1min)=>5C/min=>300C(25min); CAS no: 462942; Active phase: DB-1; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Peng, C.T., Prediction of retention indices. V. Influence of electronic effects and column polarity on retention index, J. Chromatogr. A, 903, 2000, 117-143.) NIST Spectra nist ri
      974 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 100 C; End T: 295 C; CAS no: 462942; Active phase: SE-30; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Anderson, W.H.; Stafford, D.T., Applications of capillary gas chromatography in routine toxicological analyses, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 6, 1983, 247-254.) NIST Spectra nist ri
      1537 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 15 m; Column type: Capillary; Description: 40C(3min)=>8C/min=>200(1min)=>5C/min=>300C(25min); Heat rate: 5 K/min; Start T: 40 C; End T: 220 C; End time: 30 min; Start time: 3 min; CAS no: 462942; Active phase: HP-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Peng, C.T., Prediction of retention indices. V. Influence of electronic effects and column polarity on retention index, J. Chromatogr. A, 903, 2000, 117-143.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 179.0±8.0 °C at 760 mmHg
Vapour Pressure: 1.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.5±3.0 kJ/mol
Flash Point: 76.5±24.8 °C
Index of Refraction: 1.458
Molar Refractivity: 32.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.49
ACD/LogD (pH 5.5): -5.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 52 Å2
Polarizability: 12.8±0.5 10-24cm3
Surface Tension: 35.5±3.0 dyne/cm
Molar Volume: 118.4±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) = -0.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 171.06 (Adapted Stein & Brown method)
 Melting Pt (deg C): 12.85 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.01 (Mean VP of Antoine & Grain methods)
 MP (exp database): 9 deg C
 BP (exp database): 179 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1e+006
 log Kow used: -0.15 (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 : 2.42E-009 atm-m3/mole
 Group Method: 4.99E-010 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.358E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.15 (KowWin est)
 Log Kaw used: -7.005 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.855
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0066
 Biowin2 (Non-Linear Model) : 0.9776
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0222 (weeks )
 Biowin4 (Primary Survey Model) : 3.7869 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7218
 Biowin6 (MITI Non-Linear Model): 0.7603
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.3206
 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): 123 Pa (0.921 mm Hg)
 Log Koa (Koawin est ): 6.855
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.44E-008 
 Octanol/air (Koa) model: 1.76E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 8.82E-007 
 Mackay model : 1.95E-006 
 Octanol/air (Koa) model: 0.000141 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 67.6072 E-12 cm3/molecule-sec
 Half-Life = 0.158 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.898 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.42E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 155.1
 Log Koc: 2.191 

 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: -0.15 (estimated)

 Volatilization from Water:
 Henry LC: 4.99E-010 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.186E+006 hours (4.942E+004 days)
 Half-Life from Model Lake : 1.294E+007 hours (5.391E+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 0.0114 3.8 1000 
 Water 38.8 360 1000 
 Soil 61.1 720 1000 
 Sediment 0.0715 3.24e+003 0 
 Persistence Time: 573 hr




 

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