ChemSpider 2D Image | putrescine | C4H12N2

putrescine

  • Molecular FormulaC4H12N2
  • Average mass88.151 Da
  • Monoisotopic mass88.100044 Da
  • ChemSpider ID13837702

More details:



Featured data source



Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1,4-Butandiamin [German] [ACD/IUPAC Name]
1,4-Butanediamine [ACD/Index Name] [ACD/IUPAC Name]
1,4-Butanediamine [French] [ACD/Index Name] [ACD/IUPAC Name]
1,4-butylenediamine
1,4-diamino butane
1,4-Diaminobutane
110-60-1 [RN]
Butan-1,4-diamin
Butane-1,4-diamine
putrescine [Wiki]
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

32790_FLUKA [DBID]
32791_FLUKA [DBID]
AI3-25444 [DBID]
AIDS081098 [DBID]
AIDS-081098 [DBID]
bmse000109 [DBID]
BRN 0605282 [DBID]
BRN 1735267 [DBID]
C00134 [DBID]
C02896 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details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

      Stable. Incompatible with acids, acid chlorides, acid anhydrides, strongoxidizing agents. Flammable. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 463 mg kg-1, IPR-MUS LD50 1750 mg kg-1, SKN-RBT LD50 1578 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      21/22-23-34 Alfa Aesar B21316
      26-36/37/39-45 Alfa Aesar B21316
      6.1 Alfa Aesar B21316
      Danger Alfa Aesar B21316
      Danger Biosynth P-7990
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar B21316
      DANGER: CORROSIVE, POISON, burns skin and eyes Alfa Aesar B21316
      F,T Abblis Chemicals AB1003236
      GHS05; GHS08 Biosynth P-7990
      H301; H311; H314; H331 Biosynth P-7990
      H331-H314-H302-H312 Alfa Aesar B21316
      P261; P280; P310; P301+P310; P305+P351+P338 Biosynth P-7990
      P280-P305+P351+P338-P309-P310 Alfa Aesar B21316
      R10,R21/22,R23,R34 SynQuest 3130-1-11
      S16,S22,S23,S24/25,S26,S36/37/39,S45 SynQuest 3130-1-11
      Safety glasses, gloves, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      905 (estimated with error: 83) NIST Spectra mainlib_666, replib_230464
      930 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 110601; 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):

      930 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 110601; 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):

      1434 (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: 110601; 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: 159.0±8.0 °C at 760 mmHg
Vapour Pressure: 2.6±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.6±3.0 kJ/mol
Flash Point: 51.7±0.0 °C
Index of Refraction: 1.455
Molar Refractivity: 27.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.72
ACD/LogD (pH 5.5): -5.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 52 Å2
Polarizability: 11.0±0.5 10-24cm3
Surface Tension: 35.8±3.0 dyne/cm
Molar Volume: 101.9±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) =  -0.64
    Log Kow (Exper. database match) =  -0.70
       Exper. Ref:  Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  149.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  0.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.33  (Modified Grain method)
    MP  (exp database):  27.5 deg C
    BP  (exp database):  158.5 deg C
    Subcooled liquid VP: 2.46 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -0.70 (expkow database)
       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 :   1.82E-009  atm-m3/mole
   Group Method:   3.54E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.702E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.70  (exp database)
  Log Kaw used:  -7.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.428
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0132
   Biowin2 (Non-Linear Model)     :   0.9816
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0532  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8071  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7141
   Biowin6 (MITI Non-Linear Model):   0.7558
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2946
 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):  328 Pa (2.46 mm Hg)
  Log Koa (Koawin est  ): 6.428
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.15E-009 
       Octanol/air (Koa) model:  6.58E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.3E-007 
       Mackay model           :  7.32E-007 
       Octanol/air (Koa) model:  5.26E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.1942 E-12 cm3/molecule-sec
      Half-Life =     0.162 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.939 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.31E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  84.08
      Log Koc:  1.925 

 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 (expkow database)

 Volatilization from Water:
    Henry LC:  3.54E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.553E+006  hours   (6.47E+004 days)
    Half-Life from Model Lake : 1.694E+007  hours   (7.058E+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       0.0082          3.88         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0715          3.24e+003    0          
     Persistence Time: 574 hr




                    

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