N-Methylpropanamide C4H9NO structure – Flashcards

Flashcard maker : Patrick Thompson

C4H9NO structure
Molecular Formula C4H9NO
Average mass 87.120 Da
Density 0.9±0.1 g/cm3
Boiling Point 217.8±0.0 °C at 760 mmHg
Flash Point 105.6±0.0 °C
Molar Refractivity 24.2±0.3 cm3
Polarizability 9.6±0.5 10-24cm3
Surface Tension 24.8±3.0 dyne/cm
Molar Volume 100.5±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -30.9 °C Jean-Claude Bradley Open Melting Point Dataset 18601
    • Experimental Flash Point:

      105 °C LabNetwork LN01253671
  • Gas Chromatography
    • Retention Index (Kovats):

      819 (estimated with error: 83) NIST Spectra mainlib_231159, replib_73391
      921 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 180 C; CAS no: 1187582; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W AW; Data type: Kovats RI; Authors: Krawczyk, W.; Piotrowski, G.T., Relationships Between Structure and Retention Index for N-Substituted Amides of Aliphatic Acids on a Non-Polar Column, J. Chromatogr., 463, 1989, 297-304.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      897 (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: 1187582; 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
    • Retention Index (Linear):

      1690 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column length: 3.05 m; Column type: Packed; Heat rate: 8 K/min; Start T: 40 C; End T: 200 C; End time: 60 min; Start time: 4 min; CAS no: 1187582; Active phase: Carbowax 20M; Substrate: Supelcoport; Data type: Linear RI; Authors: Peng, C.T.; Yang, Z.C.; Ding, S.F., Prediction of rentention idexes. II. Structure-retention index relationship on polar columns, J. Chromatogr., 586, 1991, 85-112.) 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: 217.8±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.4±3.0 kJ/mol
Flash Point: 105.6±0.0 °C
Index of Refraction: 1.397
Molar Refractivity: 24.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.52
ACD/LogD (pH 5.5): -0.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 15.23
ACD/LogD (pH 7.4): -0.36
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 15.23
Polar Surface Area: 29 Å2
Polarizability: 9.6±0.5 10-24cm3
Surface Tension: 24.8±3.0 dyne/cm
Molar Volume: 100.5±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) = -0.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 211.44 (Adapted Stein & Brown method)
 Melting Pt (deg C): 31.67 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.4 (Mean VP of Antoine & Grain methods)
 MP (exp database): -30.9 deg C
 BP (exp database): 148 deg C
 VP (exp database): 1.15E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.892e+005
 log Kow used: -0.21 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 7.996e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.26E-008 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.666E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.21 (KowWin est)
 Log Kaw used: -5.875 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.665
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9162
 Biowin2 (Non-Linear Model) : 0.9886
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9524 (weeks )
 Biowin4 (Primary Survey Model) : 3.9275 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6298
 Biowin6 (MITI Non-Linear Model): 0.7965
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1351
 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): 153 Pa (1.15 mm Hg)
 Log Koa (Koawin est ): 5.665
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.96E-008 
 Octanol/air (Koa) model: 1.14E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 7.07E-007 
 Mackay model : 1.57E-006 
 Octanol/air (Koa) model: 9.08E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 7.2885 E-12 cm3/molecule-sec
 Half-Life = 1.468 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 17.610 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.14E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 15.18
 Log Koc: 1.181 

 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: -0.21 (estimated)

 Volatilization from Water:
 Henry LC: 3.26E-008 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.676E+004 hours (698.5 days)
 Half-Life from Model Lake : 1.83E+005 hours (7623 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 0.63 33.8 1000 
 Water 40.3 360 1000 
 Soil 59 720 1000 
 Sediment 0.0741 3.24e+003 0 
 Persistence Time: 516 hr




 

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