Diethylformamide C5H11NO structure

Flashcard maker : Lily Taylor

C5H11NO structure
Molecular Formula C5H11NO
Average mass 101.147 Da
Density 0.9┬▒0.1 g/cm3
Boiling Point 177.5┬▒0.0 °C at 760 mmHg
Flash Point 60.6┬▒0.0 °C
Molar Refractivity 29.1┬▒0.3 cm3
Polarizability 11.5┬▒0.5 10-24cm3
Surface Tension 27.8┬▒3.0 dyne/cm
Molar Volume 115.6┬▒3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Boiling Point:

      178 ┬░C Alfa Aesar
      178 ┬░C Alfa Aesar L04503
      176-177 ┬░C LabNetwork LN00115155
    • Experimental Flash Point:

      65 ┬░C Alfa Aesar
      65 ┬░C Alfa Aesar
      65 ┬░F (18.3333 ┬░C)
      Alfa Aesar L04503
      60 ┬░C LabNetwork LN00115155
    • Experimental Gravity:

      20 g/mL Merck Millipore 3689
      20 g/l Merck Millipore 3689, 821752
      0.91 g/mL Alfa Aesar L04503
    • Experimental Refraction Index:

      1.434 Alfa Aesar L04503
  • Miscellaneous
    • Safety:

      26 Alfa Aesar L04503
      36 Alfa Aesar L04503
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar L04503
      H319 Alfa Aesar L04503
      P280-P264-P305+P351+P338-P337+P313 Alfa Aesar L04503
      Warning Alfa Aesar L04503
      WARNING: Irreversible damage risk, protect skin/eyes/lungs. Alfa Aesar L04503
  • Gas Chromatography
    • Retention Index (Kovats):

      756 (estimated with error: 89) NIST Spectra mainlib_230682, replib_152393, replib_19872
    • Retention Index (Normal Alkane):

      895 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 617845; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Savelieva, E.; Zenkevich I., Analisi GC/MS di agenti chimici nervini, Laboratorio 2000, 17(6/7), 2003, 24-26.) NIST Spectra nist ri
      930 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 270 C; End time: 15 min; Start time: 1 min; CAS no: 617845; Active phase: DB-5; Carrier gas: Helium; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Savel’eva, E.I.; Zenkevich, I.G.; Kuznetsova, T.A.; Radilov, A.S.; Pshenichnaya, G.V., Investigation of Products of Transformation of Phosphororganic Toxic Substances with Gas Chromatography – Mass Spectrometry, Rus. Khim. Zh. (Rus.), 56(6), 2002, 82-91, In original 82-91., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 617845; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Savelieva, E.; Zenkevich I., Analisi GC/MS di agenti chimici nervini, Laboratorio 2000, 17(6/7), 2003, 24-26.) NIST Spectra nist ri
      912 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 270 C; End time: 15 min; Start time: 1 min; CAS no: 617845; Active phase: DB-5; Carrier gas: Helium; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Savel’eva, E.I.; Zenkevich, I.G.; Radilov, A.S., Identification the Products of Chemical Neutralization of O-Isobutyl-S-(2-diethylaminoethyl)methylthiophosphonate in the Composition of Bitumen-Salt Matrices, Zh. Anal. Khim. (Rus.), 58(2), 2003, 135-145, In original 135-145.) 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: 177.5┬▒0.0 °C at 760 mmHg
Vapour Pressure: 1.0┬▒0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.4┬▒3.0 kJ/mol
Flash Point: 60.6┬▒0.0 °C
Index of Refraction: 1.418
Molar Refractivity: 29.1┬▒0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.05
ACD/LogD (pH 5.5): 0.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 30.05
ACD/LogD (pH 7.4): 0.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 30.05
Polar Surface Area: 20 Å2
Polarizability: 11.5┬▒0.5 10-24cm3
Surface Tension: 27.8┬▒3.0 dyne/cm
Molar Volume: 115.6┬▒3.0 cm3

Predicted data is generated using the US Environmental Protection AgencyÔÇÖs EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 0.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 162.34 (Adapted Stein & Brown method)
 Melting Pt (deg C): -7.60 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.09 (Mean VP of Antoine & Grain methods)
 BP (exp database): 177.5 deg C
 VP (exp database): 1.21E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.055e+005
 log Kow used: 0.05 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1e+006 mg/L (20 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3.2272e+005 mg/L
 Wat Sol (Exper. database match) = 1000000.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.30E-007 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.375E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.05 (KowWin est)
 Log Kaw used: -5.275 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.325
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9095
 Biowin2 (Non-Linear Model) : 0.9861
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9214 (weeks )
 Biowin4 (Primary Survey Model) : 3.9072 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6375
 Biowin6 (MITI Non-Linear Model): 0.8005
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1610
 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): 161 Pa (1.21 mm Hg)
 Log Koa (Koawin est ): 5.325
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.86E-008 
 Octanol/air (Koa) model: 5.19E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 6.72E-007 
 Mackay model : 1.49E-006 
 Octanol/air (Koa) model: 4.15E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 32.7070 E-12 cm3/molecule-sec
 Half-Life = 0.327 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.924 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.08E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 9.001
 Log Koc: 0.954 

 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: 0.05 (estimated)

 Volatilization from Water:
 Henry LC: 1.3E-007 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 4531 hours (188.8 days)
 Half-Life from Model Lake : 4.951E+004 hours (2063 days)

 Removal In Wastewater Treatment:
 Total removal: 1.86 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 percent
 Total to Air: 0.01 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.788 7.85 1000 
 Water 45.2 360 1000 
 Soil 53.9 720 1000 
 Sediment 0.0836 3.24e+003 0 
 Persistence Time: 382 hr




 

Click to predict properties on the Chemicalize site

  • 1-Click Docking
  • 1-Click Scaffold Hop

Get instant access to
all materials

Become a Member