ChemSpider 2D Image | Dimethylheptylamine | C9H21N

Dimethylheptylamine

  • Molecular FormulaC9H21N
  • Average mass143.270 Da
  • Monoisotopic mass143.167404 Da
  • ChemSpider ID15398

More details:

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

1-Heptanamine, N,N-dimethyl- [ACD/Index Name]
226-100-6 [EINECS]
5277-11-2 [RN]
Dimethylheptylamine
N,N-Dimethyl-1-heptanamin [German] [ACD/IUPAC Name]
N,N-Dimethyl-1-heptanamine [ACD/IUPAC Name]
N,N-Diméthyl-1-heptanamine [French] [ACD/IUPAC Name]
N,N-Dimethylheptan-1-amine
1-(Dimethylamino)heptane
Dimethyl(n-heptyl)amine
More...

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

40440_FLUKA [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      965 (estimated with error: 83) NIST Spectra mainlib_216652, replib_139605, replib_152356

    • Retention Index (Normal Alkane):

      1102 (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: 5277112; 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

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.8±0.1 g/cm3
Boiling Point: 170.1±3.0 °C at 760 mmHg
Vapour Pressure: 1.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.7±3.0 kJ/mol
Flash Point: 47.8±4.7 °C
Index of Refraction: 1.428
Molar Refractivity: 47.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.25
ACD/LogD (pH 5.5): 0.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.32
ACD/LogD (pH 7.4): 0.89
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.40
Polar Surface Area: 3 Å2
Polarizability: 18.8±0.5 10-24cm3
Surface Tension: 25.9±3.0 dyne/cm
Molar Volume: 184.4±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) =  2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  164.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -33.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.08  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2332
       log Kow used: 2.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1526.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E-004  atm-m3/mole
   Group Method:   8.68E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.681E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (KowWin est)
  Log Kaw used:  -2.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.077
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5825
   Biowin2 (Non-Linear Model)     :   0.6445
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9261  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6221  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4988
   Biowin6 (MITI Non-Linear Model):   0.5461
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6393
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  252 Pa (1.89 mm Hg)
  Log Koa (Koawin est  ): 5.077
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.19E-008 
       Octanol/air (Koa) model:  2.93E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.3E-007 
       Mackay model           :  9.52E-007 
       Octanol/air (Koa) model:  2.34E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.1819 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.489 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.91E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  612.7
      Log Koc:  2.787 

 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 = 1.599 (BCF = 39.68)
       log Kow used: 2.99 (estimated)

 Volatilization from Water:
    Henry LC:  0.000868 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.029  hours
    Half-Life from Model Lake :      122.5  hours   (5.104 days)

 Removal In Wastewater Treatment:
    Total removal:              30.45  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     4.67  percent
    Total to Air:               25.68  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.718           2.98         1000       
   Water     21.8            360          1000       
   Soil      77.2            720          1000       
   Sediment  0.357           3.24e+003    0          
     Persistence Time: 320 hr

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