N,N-Dimethylbutanamide C6H13NO structure – Flashcards

Flashcard maker : Sean Hill

C6H13NO structure
Molecular Formula C6H13NO
Average mass 115.174 Da
Density 0.9±0.1 g/cm3
Boiling Point 186.5±0.0 °C at 760 mmHg
Flash Point 69.3±9.6 °C
Molar Refractivity 33.6±0.3 cm3
Polarizability 13.3±0.5 10-24cm3
Surface Tension 27.3±3.0 dyne/cm
Molar Volume 131.9±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -40 °C Jean-Claude Bradley Open Melting Point Dataset 18885
    • Experimental Boiling Point:

      80-82 deg C / 15 mm (210.9809-213.6542 °C / 760 mmHg)
      Alfa Aesar
      80-82 °C / 15 mm (210.9809-213.6542 °C / 760 mmHg)
      Alfa Aesar L05556
      80-82 °C / 15 mm (210.9809-213.6542 °C / 760 mmHg)
      LabNetwork LN01324570
    • Experimental Refraction Index:

      1.4425 Alfa Aesar L05556
  • Miscellaneous
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar L05556
  • Gas Chromatography
    • Retention Index (Kovats):

      819 (estimated with error: 83) NIST Spectra mainlib_135253
      978 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 180 C; CAS no: 760792; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W AW; Data type: Kovats RI; Authors: Oszczapowicz, J.; Ciszkowski, K.; Osek, J., Amidines. XXVI. Retention indices of N1,N1-dimethylpropionamidines, isobutyramidines, pivalamidines and phenylacetamidines on a non-polar column, J. Chromatogr., 362, 1986, 383-389.) 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: 186.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.7±0.3 mmHg at 25°C
Enthalpy of Vaporization: 42.3±3.0 kJ/mol
Flash Point: 69.3±9.6 °C
Index of Refraction: 1.423
Molar Refractivity: 33.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.32
ACD/LogD (pH 5.5): 0.63
ACD/BCF (pH 5.5): 1.78
ACD/KOC (pH 5.5): 52.52
ACD/LogD (pH 7.4): 0.63
ACD/BCF (pH 7.4): 1.78
ACD/KOC (pH 7.4): 52.52
Polar Surface Area: 20 Å2
Polarizability: 13.3±0.5 10-24cm3
Surface Tension: 27.3±3.0 dyne/cm
Molar Volume: 131.9±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) = 0.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 181.52 (Adapted Stein & Brown method)
 Melting Pt (deg C): -4.55 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.721 (Mean VP of Antoine & Grain methods)
 MP (exp database): -40 deg C
 BP (exp database): 186 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 3.929e+004
 log Kow used: 0.50 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 98726 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 9.50E-008 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.781E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.50 (KowWin est)
 Log Kaw used: -5.411 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.911
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9029
 Biowin2 (Non-Linear Model) : 0.9831
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8904 (weeks )
 Biowin4 (Primary Survey Model) : 3.8870 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5962
 Biowin6 (MITI Non-Linear Model): 0.7318
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0815
 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): 87.5 Pa (0.656 mm Hg)
 Log Koa (Koawin est ): 5.911
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.43E-008 
 Octanol/air (Koa) model: 2E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.24E-006 
 Mackay model : 2.74E-006 
 Octanol/air (Koa) model: 1.6E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 20.7867 E-12 cm3/molecule-sec
 Half-Life = 0.515 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 6.175 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.99E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 33.19
 Log Koc: 1.521 

 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: 0.50 (estimated)

 Volatilization from Water:
 Henry LC: 9.5E-008 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 6615 hours (275.6 days)
 Half-Life from Model Lake : 7.226E+004 hours (3011 days)

 Removal In Wastewater Treatment:
 Total removal: 1.86 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.77 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 0.911 12.4 1000 
 Water 42.7 360 1000 
 Soil 56.3 720 1000 
 Sediment 0.0805 3.24e+003 0 
 Persistence Time: 418 hr




 

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