ChemSpider 2D Image | N-Ethyl-1-propanamine | C5H13N

N-Ethyl-1-propanamine

  • Molecular FormulaC5H13N
  • Average mass87.163 Da
  • Monoisotopic mass87.104797 Da
  • ChemSpider ID79752

More details:






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

1-Propanamine, N-ethyl- [ACD/Index Name]
N-Ethyl-1-propanamin [German] [ACD/IUPAC Name]
N-Ethyl-1-propanamine [ACD/IUPAC Name]
N-Éthyl-1-propanamine [French] [ACD/IUPAC Name]
N-ethylpropan-1-amine
propylamine, n-ethyl-
"1-PROPANAMINE, N-ETHYL-"
[20193-20-8]
13754-19-3 [RN]
20193-20-8 [RN]
More...

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

CCRIS 4693 [DBID]
MFCD00015198 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-34501]
    • Safety:

      11/1/1934 12:00:00 AM Alfa Aesar 14846
      11-34 Alfa Aesar 14846
      20/21/22 Novochemy [NC-34501]
      20/21/36/37/39 Novochemy [NC-34501]
      20-26-36/37/39-45 Alfa Aesar 14846
      3 Alfa Aesar 14846
      Danger Alfa Aesar 14846
      DANGER: FLAMMABLE, CORROSIVE, burns skin and eyes Alfa Aesar 14846
      GHS07; GHS09 Novochemy [NC-34501]
      H225-H314 Alfa Aesar 14846
      H332; H403 Novochemy [NC-34501]
      Nov-34 Alfa Aesar 14846
      P210-P260-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar 14846
      P305+P351+P338; P376; P270 Novochemy [NC-34501]
      Warning Novochemy [NC-34501]
      Xn Novochemy [NC-34501]
  • Gas Chromatography
    • Retention Index (Kovats):

      717 (estimated with error: 83) NIST Spectra mainlib_51530, replib_230679
      652 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.7 m; Column type: Packed; Start T: 100 C; CAS no: 20193208; Active phase: Apiezon L; Carrier gas: N2; Substrate: Chromosorb GAW; Data type: Kovats RI; Authors: Golovnya, R.V.; Zhuravleva, N.L.; Svetlova, N.I.; Grigor'eva, D.N., Gas-chromatographic separation of secondary normal alphatic amines, J. Anal. Chem. USSR (Engl. Transl.), 35(10), 1980, 1280-1285, In original 1976-1981.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.7±0.1 g/cm3
Boiling Point: 61.5±0.0 °C at 760 mmHg
Vapour Pressure: 184.9±0.1 mmHg at 25°C
Enthalpy of Vaporization: 30.4±3.0 kJ/mol
Flash Point: -5.1±10.2 °C
Index of Refraction: 1.396
Molar Refractivity: 28.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.16
ACD/LogD (pH 5.5): -1.95
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.76
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 12 Å2
Polarizability: 11.4±0.5 10-24cm3
Surface Tension: 21.8±3.0 dyne/cm
Molar Volume: 119.9±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) =  1.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  93.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -66.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  83.6  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  81 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9.977e+004
       log Kow used: 1.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1794e+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 :   3.89E-005  atm-m3/mole
   Group Method:   3.70E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.611E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.30  (KowWin est)
  Log Kaw used:  -2.799  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.099
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8599
   Biowin2 (Non-Linear Model)     :   0.9469
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0310  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7653  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6352
   Biowin6 (MITI Non-Linear Model):   0.7412
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9322
 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):  1.08E+004 Pa (80.9 mm Hg)
  Log Koa (Koawin est  ): 4.099
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.78E-010 
       Octanol/air (Koa) model:  3.08E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1E-008 
       Mackay model           :  2.22E-008 
       Octanol/air (Koa) model:  2.47E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.8536 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.531 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.61E-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 = 0.302 (BCF = 2.002)
       log Kow used: 1.30 (estimated)

 Volatilization from Water:
    Henry LC:  3.7E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      15.73  hours
    Half-Life from Model Lake :      249.9  hours   (10.41 days)

 Removal In Wastewater Treatment:
    Total removal:               3.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  percent
    Total to Air:                1.97  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.609           3.06         1000       
   Water     41.9            360          1000       
   Soil      57.4            720          1000       
   Sediment  0.0912          3.24e+003    0          
     Persistence Time: 311 hr




                    

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