ChemSpider 2D Image | Cadaverine | C5H14N2

Cadaverine

  • Molecular FormulaC5H14N2
  • Average mass102.178 Da
  • Monoisotopic mass102.115700 Da
  • ChemSpider ID13866593

More details:



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Cadaverine [Wiki]
1,5-Diaminopentane
1,5-Pentamethylenediamine
1,5-Pentandiamin [German] [ACD/IUPAC Name]
1,5-Pentanediamine [ACD/Index Name] [ACD/IUPAC Name]
1,5-Pentanediamine [French] [ACD/Index Name] [ACD/IUPAC Name]
207-329-0 [EINECS]
462-94-2 [RN]
Pentane-1,5-diamine [Trade name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

33211_FLUKA [DBID]
AI3-26937 [DBID]
bmse000072 [DBID]
BRN 1697256 [DBID]
C01672 [DBID]
D22606_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • 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      colourless to light yellow liquid with a very unpleasant smell Oxford University Chemical Safety Data (No longer updated) More details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 Oxford University Chemical Safety Data (No longer updated) More details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 Oxford University Chemical Safety Data (No longer updated) More details
    • Chemical Class:

      An alkane-<locant>alpha</locant>,<locant>omega</locant>-diamine comprising a straight-chain pentane core with amino substitutents at positions 1 and 5. A colourless syrupy liquid diamine with a distin ctive unpleasant odour, it is a homologue of putresceine and is formed by the bacterial decarboxylation of lysine that occurs during protein hydrolysis during putrefaction of animal tissue. It is also found in plants such as soyabean. ChEBI CHEBI:18127
  • 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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