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ChemSpider 2D Image | allylethylamine | C5H11N

allylethylamine

  • Molecular FormulaC5H11N
  • Average mass85.147 Da
  • Monoisotopic mass85.089149 Da
  • ChemSpider ID65717

More details:

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

219-356-5 [EINECS]
2424-02-4 [RN]
2-Propen-1-amine, N-ethyl- [ACD/Index Name]
allylethylamine
N-Ethyl-2-propen-1-amin [German] [ACD/IUPAC Name]
N-Ethyl-2-propen-1-amine [ACD/IUPAC Name]
N-Éthyl-2-propén-1-amine [French] [ACD/IUPAC Name]
N-ethylallylamine
N-Ethylprop-2-en-1-amine
ethyl(prop-2-en-1-yl)amine
More...

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

04.02.2424 [DBID]
AIDS018548 [DBID]
AIDS-018548 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      707 (estimated with error: 83) NIST Spectra mainlib_118227, replib_105240

    • Retention Index (Normal Alkane):

      640 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 250 C; CAS no: 2424024; Active phase: OV-101; Carrier gas: N2/He; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Experimentally measured retention indices., 2005.) NIST Spectra nist ri

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

Density: 0.7±0.1 g/cm3
Boiling Point: 83.2±9.0 °C at 760 mmHg
Vapour Pressure: 76.1±0.1 mmHg at 25°C
Enthalpy of Vaporization: 32.4±3.0 kJ/mol
Flash Point: -7.5±10.9 °C
Index of Refraction: 1.411
Molar Refractivity: 28.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.80
ACD/LogD (pH 5.5): -2.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.36
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 12 Å2
Polarizability: 11.3±0.5 10-24cm3
Surface Tension: 21.7±3.0 dyne/cm
Molar Volume: 115.0±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) =  1.16
    Log Kow (Exper. database match) =  0.81
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  91.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -68.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  54.6  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.646e+005
       log Kow used: 0.81 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1921e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.90E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.312E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.81  (exp database)
  Log Kaw used:  -2.926  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.736
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8608
   Biowin2 (Non-Linear Model)     :   0.9483
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0354  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7682  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6099
   Biowin6 (MITI Non-Linear Model):   0.6785
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7652
 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):  6.97E+003 Pa (52.3 mm Hg)
  Log Koa (Koawin est  ): 3.736
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.3E-010 
       Octanol/air (Koa) model:  1.34E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.55E-008 
       Mackay model           :  3.44E-008 
       Octanol/air (Koa) model:  1.07E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.8397 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.201 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 2.5E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  84.08
      Log Koc:  1.925 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.81 (expkow database)

 Volatilization from Water:
    Henry LC:  2.9E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      19.57  hours
    Half-Life from Model Lake :      290.9  hours   (12.12 days)

 Removal In Wastewater Treatment:
    Total removal:               3.41  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                1.57  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.451           2.17         1000       
   Water     46.5            360          1000       
   Soil      53              720          1000       
   Sediment  0.0903          3.24e+003    0          
     Persistence Time: 298 hr

Click to predict properties on the Chemicalize site


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