ChemSpider 2D Image | 2-Ethylaziridine | C4H9N

2-Ethylaziridine

  • Molecular FormulaC4H9N
  • Average mass71.121 Da
  • Monoisotopic mass71.073502 Da
  • ChemSpider ID16419

More details:

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

219-839-0 [EINECS]
2549-67-9 [RN]
2-Ethylaziridin [German] [ACD/IUPAC Name]
2-Ethylaziridine [ACD/IUPAC Name]
2-Éthylaziridine [French] [ACD/IUPAC Name]
Aziridine, 2-ethyl- [ACD/Index Name]
[2549-67-9] [RN]
1,2-Butylenimine
1-Methylcaprolactam
2-Ethylethyleneimine
More...

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

AI3-50403 [DBID]
BRN 0102410 [DBID]
NSC 19766 [DBID]
NSC19766 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      666 (estimated with error: 83) NIST Spectra mainlib_272, replib_19099

    • Retention Index (Normal Alkane):

      664 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 2549679; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Farkas, O.; Heberger, K.; Zenkevich, I.G., Quantitative structure-retention relationships. XIV. Prediction of gas chromatographic retention indices for saturated O-, N-, and S-heterocyclic compounds, Chemom. Intell. Lab. Syst., 72, 2004, 173-184.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 70.1±8.0 °C at 760 mmHg
Vapour Pressure: 130.6±0.1 mmHg at 25°C
Enthalpy of Vaporization: 31.2±3.0 kJ/mol
Flash Point: -20.0±16.5 °C
Index of Refraction: 1.418
Molar Refractivity: 21.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.26
ACD/LogD (pH 5.5): -2.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.66
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.16
Polar Surface Area: 22 Å2
Polarizability: 8.7±0.5 10-24cm3
Surface Tension: 26.5±3.0 dyne/cm
Molar Volume: 86.8±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) =  0.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  90.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -37.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  55.2  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.033e+005
       log Kow used: 0.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3059e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.281E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.62  (KowWin est)
  Log Kaw used:  -3.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.898
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8675
   Biowin2 (Non-Linear Model)     :   0.9572
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0664  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7884  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6158
   Biowin6 (MITI Non-Linear Model):   0.6778
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8792
 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):  7.05E+003 Pa (52.9 mm Hg)
  Log Koa (Koawin est  ): 3.898
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.25E-010 
       Octanol/air (Koa) model:  1.94E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.54E-008 
       Mackay model           :  3.4E-008 
       Octanol/air (Koa) model:  1.55E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.0757 E-12 cm3/molecule-sec
      Half-Life =     1.324 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.894 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.47E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  46.58
      Log Koc:  1.668 

 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: 0.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      39.14  hours   (1.631 days)
    Half-Life from Model Lake :      497.7  hours   (20.74 days)

 Removal In Wastewater Treatment:
    Total removal:               2.57  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.72  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.72            31.8         1000       
   Water     45.6            360          1000       
   Soil      50.6            720          1000       
   Sediment  0.0867          3.24e+003    0          
     Persistence Time: 333 hr

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