Ethyl nitrite C2H5NO2 structure

C2H5NO2 structure
Molecular Formula C2H5NO2
Average mass 75.067 Da
Density 1.0±0.1 g/cm3
Boiling Point 20.0±3.0 °C at 760 mmHg
Flash Point -47.5±11.5 °C
Molar Refractivity 16.9±0.5 cm3
Polarizability 6.7±0.5 10-24cm3
Surface Tension 30.9±7.0 dyne/cm
Molar Volume 71.5±7.0 cm3
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      377 (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: 109955; 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

Density: 1.0±0.1 g/cm3
Boiling Point: 20.0±3.0 °C at 760 mmHg
Vapour Pressure: 906.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 25.6±3.0 kJ/mol
Flash Point: -47.5±11.5 °C
Index of Refraction: 1.388
Molar Refractivity: 16.9±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.04
ACD/LogD (pH 5.5): 0.77
ACD/BCF (pH 5.5): 2.25
ACD/KOC (pH 5.5): 62.27
ACD/LogD (pH 7.4): 0.77
ACD/BCF (pH 7.4): 2.25
ACD/KOC (pH 7.4): 62.27
Polar Surface Area: 39 Å2
Polarizability: 6.7±0.5 10-24cm3
Surface Tension: 30.9±7.0 dyne/cm
Molar Volume: 71.5±7.0 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) = 1.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 30.46 (Adapted Stein & Brown method)
 Melting Pt (deg C): -61.57 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 983 (Mean VP of Antoine & Grain methods)
 BP (exp database): 18 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 8968
 log Kow used: 1.37 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 4821 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 8.70E-005 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 8.371E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.37 (KowWin est)
 Log Kaw used: -2.449 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.819
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7118
 Biowin2 (Non-Linear Model) : 0.8747
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0333 (weeks )
 Biowin4 (Primary Survey Model) : 3.7394 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5386
 Biowin6 (MITI Non-Linear Model): 0.6916
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7825
 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): 1.31E+005 Pa (982 mm Hg)
 Log Koa (Koawin est ): 3.819
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.29E-011 
 Octanol/air (Koa) model: 1.62E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 8.28E-010 
 Mackay model : 1.83E-009 
 Octanol/air (Koa) model: 1.29E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.4654 E-12 cm3/molecule-sec
 Half-Life = 22.982 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.33E-009 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 80.77
 Log Koc: 1.907 

 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 = 0.357 (BCF = 2.275)
 log Kow used: 1.37 (estimated)

 Volatilization from Water:
 Henry LC: 8.7E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 6.715 hours
 Half-Life from Model Lake : 145.9 hours (6.079 days)

 Removal In Wastewater Treatment:
 Total removal: 6.19 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.78 percent
 Total to Air: 4.32 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 13.4 317 1000 
 Water 37.6 360 1000 
 Soil 48.9 720 1000 
 Sediment 0.0841 3.24e+003 0 
 Persistence Time: 312 hr




 

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