ChemSpider 2D Image | Bis(2-ethylhexyl)amine | C14H31N

Bis(2-ethylhexyl)amine

  • Molecular FormulaC14H31N
  • Average mass213.403 Da
  • Monoisotopic mass213.245651 Da
  • ChemSpider ID13946917

More details:

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

1-Pentanamine, 2-ethyl-N-(2-ethylpentyl)- [ACD/Index Name]
2-Ethyl-N-(2-ethylpentyl)-1-pentanamin [German] [ACD/IUPAC Name]
2-Ethyl-N-(2-ethylpentyl)-1-pentanamine [ACD/IUPAC Name]
2-Éthyl-N-(2-éthylpentyl)-1-pentanamine [French] [ACD/IUPAC Name]
2-Ethyl-N-(2-ethylpentyl)pentan-1-amine
Bis(2-ethylhexyl)amine
106-20-7 [RN]
MFCD00009489 [MDL number]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 252.5±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.0±3.0 kJ/mol
Flash Point: 87.4±9.3 °C
Index of Refraction: 1.436
Molar Refractivity: 70.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.58
ACD/LogD (pH 5.5): 1.64
ACD/BCF (pH 5.5): 1.89
ACD/KOC (pH 5.5): 7.23
ACD/LogD (pH 7.4): 1.83
ACD/BCF (pH 7.4): 2.88
ACD/KOC (pH 7.4): 11.01
Polar Surface Area: 12 Å2
Polarizability: 27.9±0.5 10-24cm3
Surface Tension: 26.7±3.0 dyne/cm
Molar Volume: 269.2±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) =  5.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  254.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  16.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.021  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.603
       log Kow used: 5.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.908 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.98E-004  atm-m3/mole
   Group Method:   1.20E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.931E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.57  (KowWin est)
  Log Kaw used:  -1.691  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.261
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7998
   Biowin2 (Non-Linear Model)     :   0.7480
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7520  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5831  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4062
   Biowin6 (MITI Non-Linear Model):   0.3531
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5713
 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):  2.76 Pa (0.0207 mm Hg)
  Log Koa (Koawin est  ): 7.261
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.09E-006 
       Octanol/air (Koa) model:  4.48E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.93E-005 
       Mackay model           :  8.69E-005 
       Octanol/air (Koa) model:  0.000358 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.6787 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.288 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.31E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.757E+004
      Log Koc:  4.245 

 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 = 3.592 (BCF = 3905)
       log Kow used: 5.57 (estimated)

 Volatilization from Water:
    Henry LC:  0.0012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.203  hours
    Half-Life from Model Lake :      146.5  hours   (6.105 days)

 Removal In Wastewater Treatment:
    Total removal:              89.69  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    86.57  percent
    Total to Air:                2.40  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.248           2.58         1000       
   Water     9.73            360          1000       
   Soil      54.8            720          1000       
   Sediment  35.2            3.24e+003    0          
     Persistence Time: 630 hr

Click to predict properties on the Chemicalize site


Advertisement