ChemSpider 2D Image | methyl(pentyl)amine | C6H15N

methyl(pentyl)amine

  • Molecular FormulaC6H15N
  • Average mass101.190 Da
  • Monoisotopic mass101.120445 Da
  • ChemSpider ID104985

More details:






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

1-Pentanamine, N-methyl- [ACD/Index Name]
methyl(pentyl)amine
N-Methyl-1-pentanamin [German] [ACD/IUPAC Name]
N-Methyl-1-pentanamine [ACD/IUPAC Name]
N-Méthyl-1-pentanamine [French] [ACD/IUPAC Name]
N-Methylpentan-1-amine
N-methylpentylamine
[25419-06-1]
246-966-9 [EINECS]
25419-06-1 [RN]
More...

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

496138_ALDRICH [DBID]
CCRIS 4693 [DBID]
MFCD00041354 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-35234]
    • Safety:

      11/1/1934 12:00:00 AM Alfa Aesar L04882
      11-34 Alfa Aesar L04882
      20/21/22 Novochemy [NC-35234]
      20/21/36/37/39 Novochemy [NC-35234]
      26-36/37/39-45 Alfa Aesar L04882
      3 Alfa Aesar L04882
      CORROSIVE / FLAMMABLE Alfa Aesar L04882
      Danger Alfa Aesar L04882
      Danger Biosynth W-107238
      DANGER: FLAMMABLE, CORROSIVE, burns skin and eyes Alfa Aesar L04882
      Flammable/Corrosive SynQuest 3131-1-15
      GHS02; GHS05; GHS06 Biosynth W-107238
      GHS07; GHS09 Novochemy [NC-35234]
      H225; H301; H314 Biosynth W-107238
      H225-H314 Alfa Aesar L04882
      H332; H403 Novochemy [NC-35234]
      IRRITANT Matrix Scientific 081011
      Nov-34 Alfa Aesar L04882
      P210; P280; P305+P351+P338; P310 Biosynth W-107238
      P210-P260-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar L04882
      P305+P351+P338; P376; P270 Novochemy [NC-35234]
      Warning Novochemy [NC-35234]
      Xn Novochemy [NC-35234]
  • Gas Chromatography
    • Retention Index (Kovats):

      816 (estimated with error: 83) NIST Spectra mainlib_1139
      706 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 130 C; CAS no: 25419061; 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
    • Retention Index (Normal Alkane):

      706 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 130 C; CAS no: 25419061; 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: 0.7±0.1 g/cm3
Boiling Point: 116.1±3.0 °C at 760 mmHg
Vapour Pressure: 18.5±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.4±3.0 kJ/mol
Flash Point: 11.0±8.8 °C
Index of Refraction: 1.405
Molar Refractivity: 33.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.70
ACD/LogD (pH 5.5): -1.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.90
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 12 Å2
Polarizability: 13.3±0.5 10-24cm3
Surface Tension: 23.0±3.0 dyne/cm
Molar Volume: 136.4±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) =  1.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  116.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -54.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  18  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.486e+004
       log Kow used: 1.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39761 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.17E-005  atm-m3/mole
   Group Method:   6.14E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.875E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.79  (KowWin est)
  Log Kaw used:  -2.675  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.465
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9616
   Biowin2 (Non-Linear Model)     :   0.9893
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2983  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0141  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6429
   Biowin6 (MITI Non-Linear Model):   0.7459
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6405
 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):  2.24E+003 Pa (16.8 mm Hg)
  Log Koa (Koawin est  ): 4.465
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.34E-009 
       Octanol/air (Koa) model:  7.16E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.84E-008 
       Mackay model           :  1.07E-007 
       Octanol/air (Koa) model:  5.73E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.0910 E-12 cm3/molecule-sec
      Half-Life =     0.135 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.623 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.78E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  155.1
      Log Koc:  2.191 

 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 = 0.680 (BCF = 4.783)
       log Kow used: 1.79 (estimated)

 Volatilization from Water:
    Henry LC:  6.14E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      10.62  hours
    Half-Life from Model Lake :      200.2  hours   (8.341 days)

 Removal In Wastewater Treatment:
    Total removal:               5.19  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  percent
    Total to Air:                3.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.83            3.24         1000       
   Water     34.2            208          1000       
   Soil      64.8            416          1000       
   Sediment  0.0909          1.87e+003    0          
     Persistence Time: 226 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form