ChemSpider 2D Image | N,N-DIMETHYL-2-ETHYLHEXYLAMINE | C10H23N

N,N-DIMETHYL-2-ETHYLHEXYLAMINE

  • Molecular FormulaC10H23N
  • Average mass157.296 Da
  • Monoisotopic mass157.183044 Da
  • ChemSpider ID106814

More details:

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

1-Hexanamine, 2-ethyl-N,N-dimethyl- [ACD/Index Name]
248-804-2 [EINECS]
28056-87-3 [RN]
2-Ethyl-N,N-dimethyl-1-hexanamin [German] [ACD/IUPAC Name]
2-Ethyl-N,N-dimethyl-1-hexanamine [ACD/IUPAC Name]
2-Éthyl-N,N-diméthyl-1-hexanamine [French] [ACD/IUPAC Name]
2-Ethyl-N,N-dimethylhexan-1-amine
hexylamine, 2-ethyl-n,n-dimethyl-
N,N-DIMETHYL-2-ETHYLHEXYLAMINE
(2-Ethylhexyl)dimethylamine
More...

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

Density: 0.8±0.1 g/cm3
Boiling Point: 174.6±8.0 °C at 760 mmHg
Vapour Pressure: 1.2±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.1±3.0 kJ/mol
Flash Point: 46.9±8.5 °C
Index of Refraction: 1.431
Molar Refractivity: 52.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.60
ACD/LogD (pH 5.5): 0.46
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.70
ACD/LogD (pH 7.4): 1.36
ACD/BCF (pH 7.4): 1.92
ACD/KOC (pH 7.4): 13.56
Polar Surface Area: 3 Å2
Polarizability: 20.6±0.5 10-24cm3
Surface Tension: 25.7±3.0 dyne/cm
Molar Volume: 201.2±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) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  172.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -33.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  890.4
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  815.78 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.65E-004  atm-m3/mole
   Group Method:   1.47E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.231E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -1.965  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.365
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5758
   Biowin2 (Non-Linear Model)     :   0.5977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8951  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6019  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3574
   Biowin6 (MITI Non-Linear Model):   0.3253
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9107
 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):  168 Pa (1.26 mm Hg)
  Log Koa (Koawin est  ): 5.365
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.79E-008 
       Octanol/air (Koa) model:  5.69E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.45E-007 
       Mackay model           :  1.43E-006 
       Octanol/air (Koa) model:  4.55E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.2820 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.454 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.04E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1040
      Log Koc:  3.017 

 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 = 1.920 (BCF = 83.21)
       log Kow used: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  0.00147 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.779  hours
    Half-Life from Model Lake :      124.6  hours   (5.191 days)

 Removal In Wastewater Treatment:
    Total removal:              43.05  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     8.89  percent
    Total to Air:               34.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.631           2.91         1000       
   Water     19.2            360          1000       
   Soil      79.5            720          1000       
   Sediment  0.696           3.24e+003    0          
     Persistence Time: 345 hr

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