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Search term: REYJJPSVUYRZGE-UHFFFAOYSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | FFV58UNY7O | C18H39N

FFV58UNY7O

  • Molecular FormulaC18H39N
  • Average mass269.509 Da
  • Monoisotopic mass269.308258 Da
  • ChemSpider ID15016

More details:






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

124-30-1 [RN]
1-Aminooctadecane
1-Octadecanamin [German] [ACD/IUPAC Name]
1-Octadecanamine [ACD/Index Name] [ACD/IUPAC Name]
1-Octadécanamine [French] [ACD/IUPAC Name]
1-Octadecylamine
204-695-3 [EINECS]
4-04-00-00825 [Beilstein]
FFV58UNY7O
MFCD00008159 [MDL number]
More...

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

CHEBI:63866 [DBID]
305391_ALDRICH [DBID]
74750_FLUKA [DBID]
AI3-14661 [DBID]
ARONIS001016 [DBID]
BRN 0636111 [DBID]
CCRIS 4688 [DBID]
HSDB 1194 [DBID]
NCGC00164134-01 [DBID]
NCIOpen2_007744 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      white flakes or powder Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

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 Oxford University Chemical Safety Data (No longer updated) More details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

      ORL-RAT LD50 1395 mg kg-1, ORL-MUS LD50 3000 mg kg-1, IPR-MUS LD50 250 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      22-36/37/38 Alfa Aesar L15458
      26-36/37 Alfa Aesar L15458
      H302-H315-H319-H335 Alfa Aesar L15458
      IRRITANT Alfa Aesar L15458
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar L15458
      Safety glasses, gloves, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar L15458
    • Chemical Class:

      An 18-carbon primary aliphatic amine. ChEBI CHEBI:63866
  • Gas Chromatography
    • Retention Index (Kovats):

      2053 (estimated with error: 83) NIST Spectra mainlib_228595, replib_193903, replib_290546
    • Retention Index (Normal Alkane):

      2047 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 124301; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri
    • Retention Index (Linear):

      2048 (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: 124301; 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
      2043 (Program type: Complex; Column... (show more) class: Standard non-polar; Column length: 3.05 m; Column type: Packed; Description: 40C(5min)=>10C/min =>200C or 250C (60min); CAS no: 124301; Active phase: SE-30; Substrate: Supelcoport; Chromosorb; Data type: Linear RI; Authors: Peng, C.T.; Ding, S.F.; Hua, R.L.; Yang, Z.C., Prediction of Retention Indexes I. Structure-Retention Index Relationship on Apolar Columns, J. Chromatogr., 436, 1988, 137-172., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 124301; Active phase: Methyl Silicone; Data type: Linear RI; Authors: Peng, C.T.; Yang, Z.C.; Maltby, D., Prediction of retention indexes. III. Silylated derivatives of polar compounds, J. Chromatogr., 586, 1991, 113-129.) NIST Spectra nist ri
      2330 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 3.05 m; Column type: Packed; Heat rate: 8 K/min; Start T: 40 C; End T: 200 C; End time: 60 min; Start time: 4 min; CAS no: 124301; Active phase: Carbowax 20M; Substrate: Supelcoport; Data type: Linear RI; Authors: Peng, C.T.; Yang, Z.C.; Ding, S.F., Prediction of rentention idexes. II. Structure-retention index relationship on polar columns, J. Chromatogr., 586, 1991, 85-112.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 348.9±5.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.3±3.0 kJ/mol
Flash Point: 154.1±13.6 °C
Index of Refraction: 1.453
Molar Refractivity: 89.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 8.37
ACD/LogD (pH 5.5): 4.69
ACD/BCF (pH 5.5): 388.73
ACD/KOC (pH 5.5): 327.54
ACD/LogD (pH 7.4): 4.91
ACD/BCF (pH 7.4): 646.13
ACD/KOC (pH 7.4): 544.42
Polar Surface Area: 26 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 31.0±3.0 dyne/cm
Molar Volume: 329.3±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) =  7.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  341.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.7E-005  (Modified Grain method)
    MP  (exp database):  52.9 deg C
    BP  (exp database):  346.8 deg C
    Subcooled liquid VP: 0.000157 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):  0.04875
       log Kow used: 7.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.015661 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.36E-004  atm-m3/mole
   Group Method:   2.18E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.329E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.71  (KowWin est)
  Log Kaw used:  -1.417  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.127
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8815
   Biowin2 (Non-Linear Model)     :   0.8943
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9263  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7712  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7841
   Biowin6 (MITI Non-Linear Model):   0.8559
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0579
 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):  0.0209 Pa (0.000157 mm Hg)
  Log Koa (Koawin est  ): 9.127
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000143 
       Octanol/air (Koa) model:  0.000329 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00515 
       Mackay model           :  0.0113 
       Octanol/air (Koa) model:  0.0256 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.1958 E-12 cm3/molecule-sec
      Half-Life =     0.197 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.368 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00824 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.198E+005
      Log Koc:  5.505 

 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 = 2.337 (BCF = 217.3)
       log Kow used: 7.71 (estimated)

 Volatilization from Water:
    Henry LC:  0.00218 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.116  hours
    Half-Life from Model Lake :      160.7  hours   (6.698 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.19  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.176           4.74         1000       
   Water     3.82            360          1000       
   Soil      28.3            720          1000       
   Sediment  67.7            3.24e+003    0          
     Persistence Time: 1.22e+003 hr




                    

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