2-Nitroethanol C2H5NO3 structure – Flashcards

Flashcard maker : Malcolm Bright

C2H5NO3 structure
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Molecular Formula C2H5NO3
Average mass 91.066 Da
Density 1.3±0.1 g/cm3
Boiling Point 193.8±0.0 °C at 760 mmHg
Flash Point 113.8±11.1 °C
Molar Refractivity 18.9±0.3 cm3
Polarizability 7.5±0.5 10-24cm3
Surface Tension 45.9±3.0 dyne/cm
Molar Volume 71.8±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -80 °C Alfa Aesar
      -80 °C Jean-Claude Bradley Open Melting Point Dataset 19112, 2984
      -80 °C Alfa Aesar A17681
      -80 °C LabNetwork LN00009311
    • Experimental Boiling Point:

      194 °C Alfa Aesar
      194 °C Alfa Aesar A17681
      194 °C LabNetwork LN00009311
    • Experimental Flash Point:

      110 °C Alfa Aesar
      110 °C Alfa Aesar
      110 °F (43.3333 °C)
      Alfa Aesar A17681
      230 °C LabNetwork LN00009311
    • Experimental Gravity:

      1.27 g/mL Alfa Aesar A17681
    • Experimental Refraction Index:

      1.4451 Alfa Aesar A17681
  • Miscellaneous
    • Safety:

      26-37 Alfa Aesar A17681
      36/37/38 Alfa Aesar A17681
      H315-H319-H335 Alfa Aesar A17681
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A17681
      Warning Alfa Aesar A17681
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A17681
      Xi Abblis Chemicals AB1011441
  • Gas Chromatography
    • Retention Index (Kovats):

      844 (estimated with error: 89) NIST Spectra mainlib_239402, replib_133984
      2045 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 24 m; Column type: Capillary; Start T: 413 C; CAS no: 625489; Active phase: Carbowax 20M; Carrier gas: N2; Data type: Kovats RI; Authors: Boneva, S.; Dimov, N., Note. Glass capillary gas chromatography of C2-C5 2-nitro-1-alkanols, J. Chromatogr., 240, 1982, 215-217.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      658 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(2min) =>4C/min =>150C =>8C/min =>250C (15min); CAS no: 625489; Active phase: BP-5; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Helsper, J.P.F.G.; Bucking, M.; Muresan, S.; Blaas, J.; Wietsma, W.A., Identification of the volatile component(s) causing the characteristic foxy odor in various cultivars of Fritillaria imperialis L. (Liliaceae), J. Agric. Food Chem., 54, 2006, 5087-5091.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 193.8±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.8 mmHg at 25°C
Enthalpy of Vaporization: 50.0±6.0 kJ/mol
Flash Point: 113.8±11.1 °C
Index of Refraction: 1.438
Molar Refractivity: 18.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.42
ACD/LogD (pH 5.5): -0.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.84
ACD/LogD (pH 7.4): -0.52
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.30
Polar Surface Area: 66 Å2
Polarizability: 7.5±0.5 10-24cm3
Surface Tension: 45.9±3.0 dyne/cm
Molar Volume: 71.8±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) = -1.01
 Log Kow (Exper. database match) = -0.42
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 176.13 (Adapted Stein & Brown method)
 Melting Pt (deg C): 16.38 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.106 (Mean VP of Antoine & Grain methods)
 MP (exp database): -80 deg C
 BP (exp database): 194 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.151e+005
 log Kow used: -0.42 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1e+006 mg/L (25 deg C)
 Exper. Ref: DEAN,JA (1985)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 mg/L
 Wat Sol (Exper. database match) = 1000000.00
 Exper. Ref: DEAN,JA (1985)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.04E-009 atm-m3/mole
 Group Method: 6.29E-010 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.104E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.42 (exp database)
 Log Kaw used: -7.079 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.659
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8629
 Biowin2 (Non-Linear Model) : 0.9445
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1579 (weeks )
 Biowin4 (Primary Survey Model) : 3.8458 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7012
 Biowin6 (MITI Non-Linear Model): 0.8532
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.0208
 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): 12.6 Pa (0.0945 mm Hg)
 Log Koa (Koawin est ): 6.659
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.38E-007 
 Octanol/air (Koa) model: 1.12E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 8.6E-006 
 Mackay model : 1.9E-005 
 Octanol/air (Koa) model: 8.95E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.7277 E-12 cm3/molecule-sec
 Half-Life = 14.699 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.38E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1
 Log Koc: 0.000 

 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: -0.42 (expkow database)

 Volatilization from Water:
 Henry LC: 6.29E-010 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 8.883E+005 hours (3.701E+004 days)
 Half-Life from Model Lake : 9.69E+006 hours (4.038E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.0148 353 1000 
 Water 38.8 360 1000 
 Soil 61.1 720 1000 
 Sediment 0.0712 3.24e+003 0 
 Persistence Time: 580 hr




 

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