Aziridine C2H5N structure

C2H5N structure
Molecular Formula C2H5N
Average mass 43.068 Da
Density 0.9±0.1 g/cm3
Boiling Point 57.0±0.0 °C at 760 mmHg
Flash Point -39.0±16.5 °C
Molar Refractivity 12.6±0.3 cm3
Polarizability 5.0±0.5 10-24cm3
Surface Tension 27.6±3.0 dyne/cm
Molar Volume 49.3±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      22 Alfa Aesar
      [40331]
      ,
      [40527]
      ,
      [40528]
      ,
      [40529]
      23-36-60 Alfa Aesar
      [40331]
      ,
      [40527]
      ,
      [40528]
      ,
      [40529]
      36 Alfa Aesar
      [40331]
      ,
      [40527]
      ,
      [40528]
      ,
      [40529]
      Very Toxic/Highly Flammable/Corrosive/Carcinogenic/Mutagenic SynQuest 3H31-1-2W
  • Gas Chromatography
    • Retention Index (Kovats):

      505 (estimated with error: 83) NIST Spectra mainlib_18859, replib_58, replib_283438, replib_18861
      400 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 130 C; CAS no: 151564; Active phase: PMS-100; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63.) NIST Spectra nist ri
      402 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 150 C; CAS no: 151564; Active phase: PMS-100; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63.) NIST Spectra nist ri
      903 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 152 C; CAS no: 151564; Active phase: PEG-2000; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63.) NIST Spectra nist ri
      933 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 179 C; CAS no: 151564; Active phase: PEG-2000; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 57.0±0.0 °C at 760 mmHg
Vapour Pressure: 221.3±0.1 mmHg at 25°C
Enthalpy of Vaporization: 30.0±3.0 kJ/mol
Flash Point: -39.0±16.5 °C
Index of Refraction: 1.424
Molar Refractivity: 12.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.76
ACD/LogD (pH 5.5): -3.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.81
Polar Surface Area: 22 Å2
Polarizability: 5.0±0.5 10-24cm3
Surface Tension: 27.6±3.0 dyne/cm
Molar Volume: 49.3±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) = -0.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 47.89 (Adapted Stein & Brown method)
 Melting Pt (deg C): -59.67 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 231 (Mean VP of Antoine & Grain methods)
 MP (exp database): -77.9 deg C
 BP (exp database): 56 deg C
 VP (exp database): 2.13E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1e+006
 log Kow used: -0.28 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1e+006 mg/L ( deg C)
 Exper. Ref: RIDDICK,JA ET AL. (1986)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 mg/L
 Wat Sol (Exper. database match) = 1000000.00
 Exper. Ref: RIDDICK,JA ET AL. (1986)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 7.33E-006 atm-m3/mole
 Group Method: 1.51E-006 atm-m3/mole
 Exper Database: 1.21E-05 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.309E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.28 (KowWin est)
 Log Kaw used: -3.306 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 3.026
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8809
 Biowin2 (Non-Linear Model) : 0.9709
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1284 (weeks )
 Biowin4 (Primary Survey Model) : 3.8289 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6568
 Biowin6 (MITI Non-Linear Model): 0.8132
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7733
 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): 2.84E+004 Pa (213 mm Hg)
 Log Koa (Koawin est ): 3.026
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.06E-010 
 Octanol/air (Koa) model: 2.61E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.82E-009 
 Mackay model : 8.45E-009 
 Octanol/air (Koa) model: 2.08E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 6.4274 E-12 cm3/molecule-sec
 Half-Life = 1.664 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 19.970 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 6.13E-009 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 14.89
 Log Koc: 1.173 

 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: -0.28 (estimated)

 Volatilization from Water:
 Henry LC: 1.21E-005 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 32.42 hours (1.351 days)
 Half-Life from Model Lake : 408.8 hours (17.03 days)

 Removal In Wastewater Treatment:
 Total removal: 2.51 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.75 percent
 Total to Air: 0.67 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 4.5 42.1 1000 
 Water 47 360 1000 
 Soil 48.5 720 1000 
 Sediment 0.0863 3.24e+003 0 
 Persistence Time: 330 hr




 

Click to predict properties on the Chemicalize site

Tagged In :

Get help with your homework


image
Haven't found the Essay You Want? Get your custom essay sample For Only $13.90/page

Sarah from studyhippoHi there, would you like to get such a paper? How about receiving a customized one?

Check it out