2-Pentanone 2,4-dinitrophenylhydrazone C11H14N4O4 structure

C11H14N4O4 structure
Molecular Formula C11H14N4O4
Average mass 266.253 Da
Density 1.3±0.1 g/cm3
Boiling Point 393.9±52.0 °C at 760 mmHg
Flash Point 192.0±30.7 °C
Molar Refractivity 67.7±0.5 cm3
Polarizability 26.9±0.5 10-24cm3
Surface Tension 53.4±7.0 dyne/cm
Molar Volume 199.6±7.0 cm3
  • Gas Chromatography
    • Retention Index (Kovats):

      2374 (estimated with error: 83) NIST Spectra mainlib_31107
      2423 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 1 m; Column type: Packed; Start T: 205 C; CAS no: 1636824; Active phase: OV-3; Carrier gas: Mixture; Data type: Kovats RI; Authors: Pias, J.B.; Gasco, L., Gas-liquid chromatography of 2,4-dinitrophenylhydrazones of carbonyl compounds; retention indices and molecular structure, Chromatographia, 8(6), 1975, 270-273.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2350 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.3 mm; Column length: 20 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 150 C; End T: 250 C; CAS no: 1636824; Active phase: OV-1; Carrier gas: N2; Data type: Normal alkane RI; Authors: Linko, R.R.; Kallio, H.; Rainio, K., Gas-liquid chromatographic analysis of 2,4-dinitrophenylhydrazones of monocarbonyl compounds in carrots using glass capillary columns, J. Chromatogr., 155, 1978, 191-194.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 393.9±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.4±3.0 kJ/mol
Flash Point: 192.0±30.7 °C
Index of Refraction: 1.594
Molar Refractivity: 67.7±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.10
ACD/LogD (pH 5.5): 3.43
ACD/BCF (pH 5.5): 237.29
ACD/KOC (pH 5.5): 1744.48
ACD/LogD (pH 7.4): 3.43
ACD/BCF (pH 7.4): 237.62
ACD/KOC (pH 7.4): 1746.89
Polar Surface Area: 116 Å2
Polarizability: 26.9±0.5 10-24cm3
Surface Tension: 53.4±7.0 dyne/cm
Molar Volume: 199.6±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) = 1.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 550.39 (Adapted Stein & Brown method)
 Melting Pt (deg C): 236.14 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.76E-014 (Modified Grain method)
 Subcooled liquid VP: 5.24E-012 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): 359.6
 log Kow used: 1.56 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 51.175 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.81E-020 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.699E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.56 (KowWin est)
 Log Kaw used: -17.555 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 19.115
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3153
 Biowin2 (Non-Linear Model) : 0.0357
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.4390 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3538 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.1555
 Biowin6 (MITI Non-Linear Model): 0.0023
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.2091
 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): 6.99E-010 Pa (5.24E-012 mm Hg)
 Log Koa (Koawin est ): 19.115
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.29E+003 
 Octanol/air (Koa) model: 3.2E+006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1 
 Mackay model : 1 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 4.0363 E-12 cm3/molecule-sec
 Half-Life = 2.650 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 31.800 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 9429
 Log Koc: 3.974 

 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 = 0.501 (BCF = 3.166)
 log Kow used: 1.56 (estimated)

 Volatilization from Water:
 Henry LC: 6.81E-020 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.406E+016 hours (5.856E+014 days)
 Half-Life from Model Lake : 1.533E+017 hours (6.389E+015 days)

 Removal In Wastewater Treatment:
 Total removal: 1.99 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.90 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 2.04e-007 63.6 1000 
 Water 31.7 900 1000 
 Soil 68.2 1.8e+003 1000 
 Sediment 0.083 8.1e+003 0 
 Persistence Time: 1.21e+003 hr




 

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