Isobutyramide C4H9NO structure – Flashcards

Flashcard maker : Carmen Dawson

Molecular Formula C4H9NO
Average mass 87.120 Da
Density 0.9±0.1 g/cm3
Boiling Point 221.4±8.0 °C at 760 mmHg
Flash Point 87.7±18.4 °C
Molar Refractivity 24.1±0.3 cm3
Polarizability 9.6±0.5 10-24cm3
Surface Tension 29.3±3.0 dyne/cm
Molar Volume 95.7±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      128 °C TCI I0102
      127-131 °C (Literature) Indofine
      [08-2289]
      127-129 °C Alfa Aesar
      129 °C Jean-Claude Bradley Open Melting Point Dataset 13239
      128 °C Jean-Claude Bradley Open Melting Point Dataset 23273, 7356
      127-129 °C Alfa Aesar B21641
      127-131 °C (Literature) LabNetwork LN00120037
    • Experimental Boiling Point:

      216-220 °C Alfa Aesar
      216-220 °C Alfa Aesar B21641
      216-220 °C (Literature) LabNetwork LN00120037
    • Experimental Flash Point:

      216-220 °C LabNetwork LN00120037
    • Experimental Gravity:

      1.013 g/mL Alfa Aesar B21641
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      128 °C TCI
      128 °C TCI I0102
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-29333]
    • Safety:

      20/21/22 Novochemy
      [NC-29333]
      20/21/36/37/39 Novochemy
      [NC-29333]
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar B21641
      GHS07 Biosynth W-105521
      GHS07; GHS09 Novochemy
      [NC-29333]
      H302 Biosynth W-105521
      H332; H403 Novochemy
      [NC-29333]
      IRRITANT Matrix Scientific 070073
      P305+P351+P338; P376; P270 Novochemy
      [NC-29333]
      R52/53 Novochemy
      [NC-29333]
      Warning Biosynth W-105521
      Warning Novochemy
      [NC-29333]
      Xn Abblis Chemicals AB1004227
  • Gas Chromatography
    • Retention Index (Kovats):

      764 (estimated with error: 83) NIST Spectra mainlib_230186, replib_637, replib_19453
    • Retention Index (Normal Alkane):

      923 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 40C (4min) => 2C/min => 90C =>4C/min =>130C => 8C/min =>250 C (10min); CAS no: 563837; Active phase: BPX-5; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Machiels, D.; van Ruth, S.M.; Posthumus, M.A.; Istasse, L., Gas chromatography-olfactometry analysis of the volatile compounds of two commercial Irish beef meats, Talanta, 60, 2003, 755-764.) 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: 221.4±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.8±3.0 kJ/mol
Flash Point: 87.7±18.4 °C
Index of Refraction: 1.418
Molar Refractivity: 24.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.36
ACD/LogD (pH 5.5): -0.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 18.92
ACD/LogD (pH 7.4): -0.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 18.92
Polar Surface Area: 43 Å2
Polarizability: 9.6±0.5 10-24cm3
Surface Tension: 29.3±3.0 dyne/cm
Molar Volume: 95.7±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) = -0.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 205.75 (Adapted Stein & Brown method)
 Melting Pt (deg C): 31.58 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0126 (Modified Grain method)
 MP (exp database): 128 deg C
 BP (exp database): 218 deg C
 Subcooled liquid VP: 0.135 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2.081e+005
 log Kow used: -0.25 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 5.5115e+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 : 1.97E-008 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 6.941E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.25 (KowWin est)
 Log Kaw used: -6.094 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.844
 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) : 0.5297
 Biowin6 (MITI Non-Linear Model): 0.6975
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.0568
 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): 18 Pa (0.135 mm Hg)
 Log Koa (Koawin est ): 5.844
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.67E-007 
 Octanol/air (Koa) model: 1.71E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 6.02E-006 
 Mackay model : 1.33E-005 
 Octanol/air (Koa) model: 1.37E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 4.5158 E-12 cm3/molecule-sec
 Half-Life = 2.369 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 28.423 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 9.68E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 16.5
 Log Koc: 1.218 

 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: -0.25 (estimated)

 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 0.425 56.9 1000 
 Water 39.5 360 1000 
 Soil 60 720 1000 
 Sediment 0.0726 3.24e+003 0 
 Persistence Time: 547 hr




 

Click to predict properties on the Chemicalize site

  • 1-Click Docking
  • 1-Click Scaffold Hop

Get an explanation on any task
Get unstuck with the help of our AI assistant in seconds
New