ChemSpider 2D Image | 1,10-Diaminodecane | C10H24N2

1,10-Diaminodecane

  • Molecular FormulaC10H24N2
  • Average mass172.311 Da
  • Monoisotopic mass172.193954 Da
  • ChemSpider ID1277

More details:






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

1,10-Diaminodecane
1,10-Decamethylenediamine
1,10-Decandiamin [German] [ACD/IUPAC Name]
1,10-Decanediamine [ACD/Index Name] [ACD/IUPAC Name]
1,10-Décanediamine [French] [ACD/IUPAC Name]
211-471-9 [EINECS]
4-04-00-01368 [Beilstein]
646-25-3 [RN]
Decamethylenediamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6GPF1OF9Y1 [DBID]
HD7175000 [DBID]
UNII-6GPF1OF9Y1 [DBID]
32880_FLUKA [DBID]
BRN 1738591 [DBID]
D14204_ALDRICH [DBID]
EU-0100458 [DBID]
Lopac0_000458 [DBID]
Lopac-D14204 [DBID]
NCGC00015388-01 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1501 (estimated with error: 83) NIST Spectra mainlib_133681, replib_108513, replib_228917
    • Retention Index (Linear):

      1476 (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: 646253; 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
      2061 (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: 646253; 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: 271.1±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.9±3.0 kJ/mol
Flash Point: 127.1±24.8 °C
Index of Refraction: 1.464
Molar Refractivity: 55.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.17
ACD/LogD (pH 5.5): -2.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 52 Å2
Polarizability: 22.0±0.5 10-24cm3
Surface Tension: 34.8±3.0 dyne/cm
Molar Volume: 201.0±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) =  2.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  265.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  59.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00535  (Modified Grain method)
    MP  (exp database):  62-63 deg C
    BP  (exp database):  140 @ 12 mm Hg deg C
    Subcooled liquid VP: 0.0118 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):  6498
       log Kow used: 2.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11132 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.98E-009  atm-m3/mole
   Group Method:   2.81E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.867E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.31  (KowWin est)
  Log Kaw used:  -6.389  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.699
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9732
   Biowin2 (Non-Linear Model)     :   0.9417
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8673  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6857  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7602
   Biowin6 (MITI Non-Linear Model):   0.7819
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.4506
 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):  1.57 Pa (0.0118 mm Hg)
  Log Koa (Koawin est  ): 8.699
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.91E-006 
       Octanol/air (Koa) model:  0.000123 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.89E-005 
       Mackay model           :  0.000153 
       Octanol/air (Koa) model:  0.00972 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.6724 E-12 cm3/molecule-sec
      Half-Life =     0.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.719 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000111 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3310
      Log Koc:  3.520 

 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 = 1.079 (BCF = 12)
       log Kow used: 2.31 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.735E+005  hours   (1.14E+004 days)
    Half-Life from Model Lake : 2.984E+006  hours   (1.243E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.66  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.56  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       0.0452          3.44         1000       
   Water     21              360          1000       
   Soil      78.8            720          1000       
   Sediment  0.11            3.24e+003    0          
     Persistence Time: 681 hr




                    

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