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ChemSpider 2D Image | 1731685 | C7H17N

1731685

  • Molecular FormulaC7H17N
  • Average mass115.217 Da
  • Monoisotopic mass115.136101 Da
  • ChemSpider ID34025

More details:






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

1731685
1-Hexanamine, N-methyl- [ACD/Index Name]
252-410-6 [EINECS]
35161-70-7 [RN]
Methylhexylamine
Methyl-n-hexylamine
MQ5400000
N-Hexylmethylamine
N-Methyl-1-hexanamin [German] [ACD/IUPAC Name]
N-Methyl-1-hexanamine [ACD/IUPAC Name]
More...

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

MFCD00042908 [DBID]
359327_ALDRICH [DBID]
53211_FLUKA [DBID]
BRN 1731685 [DBID]
CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-36163]
    • Safety:

      20/21/22 Novochemy [NC-36163]
      20/21/36/37/39 Novochemy [NC-36163]
      FLAMMABLE, CORROSIVE Matrix Scientific 007627
      GHS07; GHS09 Novochemy [NC-36163]
      H332; H403 Novochemy [NC-36163]
      P309+P311; P211; P242 Novochemy [NC-36163]
      Warning Novochemy [NC-36163]
      Xn Novochemy [NC-36163]
  • Gas Chromatography
    • Retention Index (Kovats):

      916 (estimated with error: 83) NIST Spectra mainlib_133432, replib_108486
      871 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 130 C; CAS no: 35161707; Active phase: OV-101; Carrier gas: Ar; Substrate: Chromosorb W HP; Data type: Kovats RI; Authors: Osmialowski, K.; Halkiewicz, J.; Radecki, A.; Kaliszan, R., Quantum chemical parameters in correlation analysis of gas-liquid chromatographic retention indices of amines, J. Chromatogr., 346, 1985, 53-60.) NIST Spectra nist ri
      884 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.7 m; Column type: Packed; Start T: 100 C; CAS no: 35161707; Active phase: Apiezon L; Carrier gas: N2; Substrate: Chromosorb GAW; Data type: Kovats RI; Authors: Golovnya, R.V.; Zhuravleva, N.L.; Svetlova, N.I.; Grigor'eva, D.N., Gas-chromatographic separation of secondary normal alphatic amines, J. Anal. Chem. USSR (Engl. Transl.), 35(10), 1980, 1280-1285, In original 1976-1981.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      871 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 130 C; CAS no: 35161707; Active phase: OV-101; Data type: Normal alkane RI; Authors: Qi, Y.; Yang, J.; Xu, L., correlation analysis of the structures and gas liquid chromatographic retention indices of amines, Chin. J. Anal. Chem., 28(2), 2000, 223-227.) 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: 139.2±3.0 °C at 760 mmHg
Vapour Pressure: 6.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.6±3.0 kJ/mol
Flash Point: 22.8±0.0 °C
Index of Refraction: 1.412
Molar Refractivity: 38.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.23
ACD/LogD (pH 5.5): -0.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 12 Å2
Polarizability: 15.1±0.5 10-24cm3
Surface Tension: 24.1±3.0 dyne/cm
Molar Volume: 152.9±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) =  2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  139.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -41.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.43  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.194e+004
       log Kow used: 2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13147 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.86E-005  atm-m3/mole
   Group Method:   8.68E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.164E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (KowWin est)
  Log Kaw used:  -2.552  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.832
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9550
   Biowin2 (Non-Linear Model)     :   0.9870
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2673  (days-weeks  )
   Biowin4 (Primary Survey Model) :   3.9939  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6505
   Biowin6 (MITI Non-Linear Model):   0.7505
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6665
 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):  788 Pa (5.91 mm Hg)
  Log Koa (Koawin est  ): 4.832
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.81E-009 
       Octanol/air (Koa) model:  1.67E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.38E-007 
       Mackay model           :  3.05E-007 
       Octanol/air (Koa) model:  1.33E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.5041 E-12 cm3/molecule-sec
      Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.594 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.21E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  286
      Log Koc:  2.456 

 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 = 1.058 (BCF = 11.42)
       log Kow used: 2.28 (estimated)

 Volatilization from Water:
    Henry LC:  8.68E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      8.336  hours
    Half-Life from Model Lake :      180.9  hours   (7.539 days)

 Removal In Wastewater Treatment:
    Total removal:               6.80  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.42  percent
    Total to Air:                4.28  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.744           3.19         1000       
   Water     29.2            208          1000       
   Soil      69.9            416          1000       
   Sediment  0.128           1.87e+003    0          
     Persistence Time: 243 hr




                    

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