Butanal, dimethylhydrazone C6H14N2 structure

C6H14N2 structure
Molecular Formula C6H14N2
Average mass 114.189 Da
Density 0.8±0.1 g/cm3
Boiling Point 141.7±23.0 °C at 760 mmHg
Flash Point 39.5±22.6 °C
Molar Refractivity 36.6±0.5 cm3
Polarizability 14.5±0.5 10-24cm3
Surface Tension 25.2±7.0 dyne/cm
Molar Volume 141.6±7.0 cm3
  • Gas Chromatography
    • Retention Index (Kovats):

      883 (estimated with error: 83) NIST Spectra mainlib_64494
      860 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Start T: 60 C; CAS no: 10424983; Active phase: HP-1; Carrier gas: N2; Phase thickness: 0.52 um; Data type: Kovats RI; Authors: Kiraly, Z.; Kortvelyesi, T.; Seres, L.; Gorgenyi, M., Structure-retention relationships in the gas chromatography of N,N-dialkylhydrazones, Chromatographia, 42(11/12), 1996, 653-659., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Start T: 60 C; CAS no: 10424983; Active phase: Methyl Silicone; Carrier gas: N2; Phase thickness: 0.52 um; Data type: Kovats RI; Authors: Gorgenyi, M.; Kiraly, Z.; Kortvelyesi, T.; van Langenhove, H.; Seres, L., Szerkezet es retencio kapcsolata a hidrazonok gazkromatografiajaban, Magy. Kem. Foly., 103(12), 1997, 576-581.) NIST Spectra nist ri
      878.9 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Start T: 60 C; CAS no: 10424983; Active phase: HP-5; Carrier gas: N2; Phase thickness: 0.52 um; Data type: Kovats RI; Authors: Kiraly, Z.; Kortvelyesi, T.; Seres, L.; Gorgenyi, M., Structure-retention relationships in the gas chromatography of N,N-dialkylhydrazones, Chromatographia, 42(11/12), 1996, 653-659.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      860 (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: 10424983; 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

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 0.8±0.1 g/cm3
Boiling Point: 141.7±23.0 °C at 760 mmHg
Vapour Pressure: 5.8±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.9±3.0 kJ/mol
Flash Point: 39.5±22.6 °C
Index of Refraction: 1.431
Molar Refractivity: 36.6±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.02
ACD/LogD (pH 5.5): 1.41
ACD/BCF (pH 5.5): 6.67
ACD/KOC (pH 5.5): 129.73
ACD/LogD (pH 7.4): 1.47
ACD/BCF (pH 7.4): 7.74
ACD/KOC (pH 7.4): 150.49
Polar Surface Area: 16 Å2
Polarizability: 14.5±0.5 10-24cm3
Surface Tension: 25.2±7.0 dyne/cm
Molar Volume: 141.6±7.0 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) = 1.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 129.55 (Adapted Stein & Brown method)
 Melting Pt (deg C): -61.94 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 10.2 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 6963
 log Kow used: 1.38 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 50676 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.04E-004 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.201E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.38 (KowWin est)
 Log Kaw used: -2.371 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.751
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6932
 Biowin2 (Non-Linear Model) : 0.8001
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9468 (weeks )
 Biowin4 (Primary Survey Model) : 3.6830 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4218
 Biowin6 (MITI Non-Linear Model): 0.5116
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4835
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 1.26E+003 Pa (9.46 mm Hg)
 Log Koa (Koawin est ): 3.751
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.38E-009 
 Octanol/air (Koa) model: 1.38E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 8.59E-008 
 Mackay model : 1.9E-007 
 Octanol/air (Koa) model: 1.11E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 7.6449 E-12 cm3/molecule-sec
 Half-Life = 1.399 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 16.789 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.38E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 239.7
 Log Koc: 2.380 

 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 = 0.364 (BCF = 2.31)
 log Kow used: 1.38 (estimated)

 Volatilization from Water:
 Henry LC: 0.000104 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 7.106 hours
 Half-Life from Model Lake : 167.1 hours (6.964 days)

 Removal In Wastewater Treatment:
 Total removal: 6.91 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.77 percent
 Total to Air: 5.06 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 6.41 33.6 1000 
 Water 40.6 360 1000 
 Soil 52.9 720 1000 
 Sediment 0.091 3.24e+003 0 
 Persistence Time: 273 hr




 

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