ChemSpider 2D Image | N-Butyl-2-ethyl-1-hexanamine | C12H27N

N-Butyl-2-ethyl-1-hexanamine

  • Molecular FormulaC12H27N
  • Average mass185.350 Da
  • Monoisotopic mass185.214355 Da
  • ChemSpider ID97614

More details:

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

1-Hexanamine, N-butyl-2-ethyl- [ACD/Index Name]
262-871-5 [EINECS]
61614-51-5 [RN]
N-Butyl-2-ethyl-1-hexanamin [German] [ACD/IUPAC Name]
N-Butyl-2-ethyl-1-hexanamine [ACD/IUPAC Name]
N-Butyl-2-éthyl-1-hexanamine [French] [ACD/IUPAC Name]
N-Butyl-2-ethylhexan-1-amine
BUTYL(2-ETHYLHEXYL)AMINE
MFCD11125990
N-butyl-2-ethylhexylamine

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

AI3-17901 [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 226.9±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.3±3.0 kJ/mol
Flash Point: 74.2±9.3 °C
Index of Refraction: 1.432
Molar Refractivity: 61.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.70
ACD/LogD (pH 5.5): 1.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.49
ACD/LogD (pH 7.4): 1.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.17
Polar Surface Area: 12 Å2
Polarizability: 24.3±0.5 10-24cm3
Surface Tension: 26.5±3.0 dyne/cm
Molar Volume: 235.8±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) =  4.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  229.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  5.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0787  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  54.8
       log Kow used: 4.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  73.188 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.83E-004  atm-m3/mole
   Group Method:   4.99E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.503E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.66  (KowWin est)
  Log Kaw used:  -1.937  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.597
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0300
   Biowin2 (Non-Linear Model)     :   0.9944
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4107  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1617  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5399
   Biowin6 (MITI Non-Linear Model):   0.5707
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1813
 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):  9.89 Pa (0.0742 mm Hg)
  Log Koa (Koawin est  ): 6.597
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.03E-007 
       Octanol/air (Koa) model:  9.71E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.1E-005 
       Mackay model           :  2.43E-005 
       Octanol/air (Koa) model:  7.76E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.1656 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.335 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.76E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5616
      Log Koc:  3.749 

 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 = 1.892 (BCF = 77.98)
       log Kow used: 4.66 (estimated)

 Volatilization from Water:
    Henry LC:  0.000499 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.987  hours
    Half-Life from Model Lake :      146.7  hours   (6.114 days)

 Removal In Wastewater Treatment:
    Total removal:              67.74  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    60.90  percent
    Total to Air:                6.30  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.572           2.67         1000       
   Water     20              208          1000       
   Soil      72.7            416          1000       
   Sediment  6.78            1.87e+003    0          
     Persistence Time: 275 hr

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