Butanamide C4H9NO structure

Flashcard maker : Amber Moore

C4H9NO structure
Molecular Formula C4H9NO
Average mass 87.120 Da
Density 0.9±0.1 g/cm3
Boiling Point 216.0±0.0 °C at 760 mmHg
Flash Point 87.9±18.4 °C
Molar Refractivity 24.1±0.3 cm3
Polarizability 9.6±0.5 10-24cm3
Surface Tension 31.2±3.0 dyne/cm
Molar Volume 95.4±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      115 °C TCI B0809
      113-116 °C Alfa Aesar
      114-116 °C Merck Millipore 2042, 814977
      116 °C Jean-Claude Bradley Open Melting Point Dataset 13238
      114.8 °C Jean-Claude Bradley Open Melting Point Dataset 16777, 19610
      115 °C Jean-Claude Bradley Open Melting Point Dataset 6596
      113-116 °C Alfa Aesar A12494
      115-116 °C FooDB FDB012058
    • Experimental Boiling Point:

      216 °C Alfa Aesar
      216 °C Alfa Aesar A12494
      216 °C FooDB FDB012058
    • Experimental Gravity:

      1.032 g/mL Alfa Aesar A12494
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      115 °C TCI
      115 °C TCI B0809
  • Miscellaneous
    • Appearance:

      Yellowish solid; Nutty aroma Food and Agriculture Organization of the United Nations Butyramide
    • Safety:

      22 Alfa Aesar A12494
      36-60 Alfa Aesar A12494
      H302 Alfa Aesar A12494
      P264-P270-P301+P312-P330-P501a Alfa Aesar A12494
      Warning Alfa Aesar A12494
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A12494
  • Gas Chromatography
    • Retention Index (Kovats):

      828 (estimated with error: 83) NIST Spectra mainlib_230165, replib_638, replib_19454
    • Retention Index (Linear):

      1901 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Description: 20C (5min) => 2C/min =>70C => 4C/min => 210C; CAS no: 541355; Active phase: FFAP; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Yasuhara, A., Identification of Volatile Compounds in Poultry Manure by Gas Chromatography-Mass Spectrometry, J. Chromatogr., 387, 1987, 371-378.) 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: 216.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.2±3.0 kJ/mol
Flash Point: 87.9±18.4 °C
Index of Refraction: 1.420
Molar Refractivity: 24.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.17
ACD/LogD (pH 5.5): -0.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 20.71
ACD/LogD (pH 7.4): -0.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 20.71
Polar Surface Area: 43 Å2
Polarizability: 9.6±0.5 10-24cm3
Surface Tension: 31.2±3.0 dyne/cm
Molar Volume: 95.4±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) = -0.18
 Log Kow (Exper. database match) = -0.21
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 217.43 (Adapted Stein & Brown method)
 Melting Pt (deg C): 34.17 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0194 (Modified Grain method)
 MP (exp database): 114.8 deg C
 BP (exp database): 216 deg C
 VP (exp database): 3.91E-03 mm Hg at 25 deg C
 Subcooled liquid VP: 0.0302 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.911e+005
 log Kow used: -0.21 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1.63e+005 mg/L (15 deg C)
 Exper. Ref: EPA

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3.2887e+005 mg/L
 Wat Sol (Exper. database match) = 163000.00
 Exper. Ref: EPA

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.97E-008 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.164E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.21 (exp database)
 Log Kaw used: -6.094 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.884
 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) : 0.6788
 Biowin6 (MITI Non-Linear Model): 0.8551
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2406
 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): 4.03 Pa (0.0302 mm Hg)
 Log Koa (Koawin est ): 5.884
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 7.45E-007 
 Octanol/air (Koa) model: 1.88E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.69E-005 
 Mackay model : 5.96E-005 
 Octanol/air (Koa) model: 1.5E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 6.6715 E-12 cm3/molecule-sec
 Half-Life = 1.603 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 19.239 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 4.33E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 19.29
 Log Koc: 1.285 

 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 (expkow database)

 Volatilization from Water:
 Henry LC: 1.97E-008 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.774E+004 hours (1156 days)
 Half-Life from Model Lake : 3.027E+005 hours (1.261E+004 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 0.415 38.5 1000 
 Water 39.6 360 1000 
 Soil 59.9 720 1000 
 Sediment 0.0729 3.24e+003 0 
 Persistence Time: 540 hr




 

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