ChemSpider 2D Image | 53A6694PIE | C8H20N2

53A6694PIE

  • Molecular FormulaC8H20N2
  • Average mass144.258 Da
  • Monoisotopic mass144.162643 Da
  • ChemSpider ID22672

More details:






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

1,8-Diaminooctane
1,8-Octandiamin [German] [ACD/IUPAC Name]
1,8-Octanediamine [ACD/Index Name] [ACD/IUPAC Name]
1,8-Octanediamine [French] [ACD/Index Name] [ACD/IUPAC Name]
206-764-3 [EINECS]
3-04-00-00612 [Beilstein]
373-44-4 [RN]
53A6694PIE
MFCD00008248 [MDL number]
octamethylenediamine
More...

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

16426_FLUKA [DBID]
33200_FLUKA [DBID]
BRN 1735426 [DBID]
CHEBI:73112 [DBID]
CHEMBL29392 [DBID]
D22401_ALDRICH [DBID]
MW 217 [DBID]
NSC45785 [DBID]
UNII:53A6694PIE [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      22-34-43 Alfa Aesar B23885
      24-26-36/37/39-45 Alfa Aesar B23885
      8 Alfa Aesar B23885
      Danger Alfa Aesar B23885
      Danger Biosynth W-106546
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar B23885
      GHS05 Biosynth W-106546
      H314 Biosynth W-106546
      H314-H302-H317 Alfa Aesar B23885
      P280; P305+P351+P338; P310 Biosynth W-106546
      P280-P262-P305+P351+P338-P309-P310 Alfa Aesar B23885
    • Chemical Class:

      An alkane-<locant>alpha</locant>,<locant>omega</locant>-diamine in which the two amino groups are separated by eight methylene groups. ChEBI CHEBI:73112
  • Gas Chromatography
    • Retention Index (Kovats):

      1302 (estimated with error: 83) NIST Spectra mainlib_133677, replib_108517, replib_233508
    • Retention Index (Linear):

      1273 (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: 373444; 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
      1850 (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: 373444; 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: 240.5±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.7±3.0 kJ/mol
Flash Point: 165.0±0.0 °C
Index of Refraction: 1.462
Molar Refractivity: 46.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.10
ACD/LogD (pH 5.5): -3.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.33
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 52 Å2
Polarizability: 18.3±0.5 10-24cm3
Surface Tension: 35.0±3.0 dyne/cm
Molar Volume: 167.9±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) =  1.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  230.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  38.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0535  (Modified Grain method)
    MP  (exp database):  52 deg C
    BP  (exp database):  225 deg C
    Subcooled liquid VP: 0.0949 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):  6.007e+004
       log Kow used: 1.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1052e+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 :   5.66E-009  atm-m3/mole
   Group Method:   1.41E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.691E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.33  (KowWin est)
  Log Kaw used:  -6.636  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.966
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9865
   Biowin2 (Non-Linear Model)     :   0.9601
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9293  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7262  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7449
   Biowin6 (MITI Non-Linear Model):   0.7734
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3986
 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):  12.7 Pa (0.0949 mm Hg)
  Log Koa (Koawin est  ): 7.966
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.37E-007 
       Octanol/air (Koa) model:  2.27E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.56E-006 
       Mackay model           :  1.9E-005 
       Octanol/air (Koa) model:  0.00181 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.8463 E-12 cm3/molecule-sec
      Half-Life =     0.149 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.786 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.38E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  972.9
      Log Koc:  2.988 

 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 = 0.323 (BCF = 2.102)
       log Kow used: 1.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.987E+005  hours   (2.078E+004 days)
    Half-Life from Model Lake : 5.441E+006  hours   (2.267E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.0283          3.57         1000       
   Water     31.8            360          1000       
   Soil      68.1            720          1000       
   Sediment  0.07            3.24e+003    0          
     Persistence Time: 608 hr




                    

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