ChemSpider 2D Image | 2-Ethylhexylamine | C8H19N

2-Ethylhexylamine

  • Molecular FormulaC8H19N
  • Average mass129.243 Da
  • Monoisotopic mass129.151749 Da
  • ChemSpider ID7433

More details:

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

2-Ethylhexylamine
104-75-6 [RN]
1209249 [Beilstein]
1-Amino-2-ethylhexan [Czech]
1-Hexanamine, 2-ethyl- [ACD/Index Name]
203-233-8 [EINECS]
2-ethyl hexylamine
2-Ethyl-1-hexanamin [German] [ACD/IUPAC Name]
2-Ethyl-1-hexanamine [ACD/IUPAC Name]
2-Éthyl-1-hexanamine [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

UNII:ER54Q9L9W3 [DBID]
AI3-26287 [DBID]
BRN 1209249 [DBID]
CCRIS 4646 [DBID]
E29508_ALDRICH [DBID]
Jsp000465 [DBID]
MFCD00060201 [DBID]
NCGC00090936-01 [DBID]
NCGC00090936-02 [DBID]
NSC 9824 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.8±0.1 g/cm3
Boiling Point: 167.3±8.0 °C at 760 mmHg
Vapour Pressure: 1.7±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.4±3.0 kJ/mol
Flash Point: 52.2±0.0 °C
Index of Refraction: 1.431
Molar Refractivity: 42.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.87
ACD/LogD (pH 5.5): -0.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 26 Å2
Polarizability: 16.9±0.5 10-24cm3
Surface Tension: 27.4±3.0 dyne/cm
Molar Volume: 164.6±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) =  2.73
    Log Kow (Exper. database match) =  2.82
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  165.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -20.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -76 deg C
    BP  (exp database):  169 deg C
    VP  (exp database):  1.40E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3683
       log Kow used: 2.82 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2500 mg/L (20 deg C)
        Exper. Ref:  RIDDICK,JA ET AL. (1986)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2951.8 mg/L
    Wat Sol (Exper. database match) =  2500.00
       Exper. Ref:  RIDDICK,JA ET AL. (1986)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.51E-005  atm-m3/mole
   Group Method:   8.29E-005  atm-m3/mole
   Exper Database: 9.52E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.573E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.82  (exp database)
  Log Kaw used:  -2.410  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.230
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9483
   Biowin2 (Non-Linear Model)     :   0.9841
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2363  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9736  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5581
   Biowin6 (MITI Non-Linear Model):   0.6448
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5006
 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):  187 Pa (1.4 mm Hg)
  Log Koa (Koawin est  ): 5.230
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.61E-008 
       Octanol/air (Koa) model:  4.17E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.8E-007 
       Mackay model           :  1.29E-006 
       Octanol/air (Koa) model:  3.33E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.7524 E-12 cm3/molecule-sec
      Half-Life =     0.262 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.150 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.33E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  646
      Log Koc:  2.810 

 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 = 1.471 (BCF = 29.61)
       log Kow used: 2.82 (expkow database)

 Volatilization from Water:
    Henry LC:  9.52E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      8.152  hours
    Half-Life from Model Lake :      184.3  hours   (7.677 days)

 Removal In Wastewater Treatment:
    Total removal:               8.84  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.18  percent
    Total to Air:                4.55  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.844           6.3          1000       
   Water     23.1            360          1000       
   Soil      75.8            720          1000       
   Sediment  0.277           3.24e+003    0          
     Persistence Time: 414 hr

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