ChemSpider 2D Image | Nonylamine | C9H21N

Nonylamine

  • Molecular FormulaC9H21N
  • Average mass143.270 Da
  • Monoisotopic mass143.167404 Da
  • ChemSpider ID15387

More details:






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

112-20-9 [RN]
1-Nonanamin [German] [ACD/IUPAC Name]
1-Nonanamine [ACD/Index Name] [ACD/IUPAC Name]
1-Nonanamine [French] [ACD/Index Name] [ACD/IUPAC Name]
1-Nonylamine
203-945-9 [EINECS]
MFCD00008249 [MDL number]
n-nonylamine
nonan-1-amine
Nonylamine
More...

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

7L7H2HT4OK [DBID]
UNII-7L7H2HT4OK [DBID]
74398_FLUKA [DBID]
74400_FLUKA [DBID]
AI3-16562 [DBID]
Jsp000933 [DBID]
N31001_ALDRICH [DBID]
NSC39686 [DBID]
UNII:7L7H2HT4OK [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      26-36/37/39-45-61 Alfa Aesar A18209
      34-51/53 Alfa Aesar A18209
      8 Alfa Aesar A18209
      Corrosive SynQuest 3130-1-13
      Danger Alfa Aesar A18209
      Danger Biosynth W-108652
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar A18209
      GHS05; GHS07; GHS09 Biosynth W-108652
      H302; H312; H332; H314; H400 Biosynth W-108652
      H314-H411 Alfa Aesar A18209
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar A18209
      P273; P280; P305+P351+P338; P310 Biosynth W-108652
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A18209
  • Gas Chromatography
    • Retention Index (Kovats):

      1159 (estimated with error: 83) NIST Spectra mainlib_46641, replib_134064, replib_155106
      1141 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 180 C; CAS no: 112209; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb A AW; Data type: Kovats RI; Authors: Oszczapowicz, J.; Osek, J.; Ciszkowski, K.; Krawczyk, W.; Ostrowski, M., Retention Indices of Dimethylbenzamidines and Benzylideneamines on a Non-Polar Column, J. Chromatogr., 330, 1985, 79-85.) NIST Spectra nist ri
      1412 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 200 C; CAS no: 112209; Active phase: PEG-2000; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63.) NIST Spectra nist ri
      1417 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 179 C; CAS no: 112209; Active phase: PEG-2000; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63.) NIST Spectra nist ri
      1418 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 180 C; CAS no: 112209; Active phase: PEG-2000; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63.) NIST Spectra nist ri
      1420 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 150 C; CAS no: 112209; Active phase: PEG-2000; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63., Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 152 C; CAS no: 112209; Active phase: PEG-2000; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63.) NIST Spectra nist ri
    • Retention Index (Linear):

      1133 (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: 112209; 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
      1416 (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: 112209; 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: 0.8±0.1 g/cm3
Boiling Point: 201.1±3.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.7±3.0 kJ/mol
Flash Point: 62.8±0.0 °C
Index of Refraction: 1.436
Molar Refractivity: 47.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.59
ACD/LogD (pH 5.5): 0.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.69
ACD/LogD (pH 7.4): 0.67
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.62
Polar Surface Area: 26 Å2
Polarizability: 18.7±0.5 10-24cm3
Surface Tension: 28.9±3.0 dyne/cm
Molar Volume: 180.8±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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  198.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  1.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.323  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -1 deg C
    BP  (exp database):  202.2 deg C
    VP  (exp database):  2.78E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1280
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  566.98 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.31E-005  atm-m3/mole
   Group Method:   9.74E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.757E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -2.525  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.815
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9416
   Biowin2 (Non-Linear Model)     :   0.9807
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2053  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9534  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7149
   Biowin6 (MITI Non-Linear Model):   0.8264
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8240
 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):  37.1 Pa (0.278 mm Hg)
  Log Koa (Koawin est  ): 5.815
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.09E-008 
       Octanol/air (Koa) model:  1.6E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.92E-006 
       Mackay model           :  6.47E-006 
       Octanol/air (Koa) model:  1.28E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.4784 E-12 cm3/molecule-sec
      Half-Life =     0.258 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.094 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.7E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1295
      Log Koc:  3.112 

 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 = 1.834 (BCF = 68.16)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  9.74E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      8.416  hours
    Half-Life from Model Lake :      192.2  hours   (8.008 days)

 Removal In Wastewater Treatment:
    Total removal:              13.25  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.70  percent
    Total to Air:                4.40  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.768           6.19         1000       
   Water     21.5            360          1000       
   Soil      77.1            720          1000       
   Sediment  0.626           3.24e+003    0          
     Persistence Time: 433 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form