Heptanal, (2,4-dinitrophenyl)hydrazone C13H18N4O4 structure

C13H18N4O4 structure
Molecular Formula C13H18N4O4
Average mass 294.306 Da
Density 1.3±0.1 g/cm3
Boiling Point 435.1±45.0 °C at 760 mmHg
Flash Point 217.0±28.7 °C
Molar Refractivity 77.2±0.5 cm3
Polarizability 30.6±0.5 10-24cm3
Surface Tension 51.8±7.0 dyne/cm
Molar Volume 232.7±7.0 cm3
  • Gas Chromatography
    • Retention Index (Kovats):

      2595 (estimated with error: 83) NIST Spectra mainlib_242110
      2666 (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: 2074057; 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

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

Density: 1.3±0.1 g/cm3
Boiling Point: 435.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.1±3.0 kJ/mol
Flash Point: 217.0±28.7 °C
Index of Refraction: 1.577
Molar Refractivity: 77.2±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.48
ACD/LogD (pH 5.5): 5.12
ACD/BCF (pH 5.5): 4597.65
ACD/KOC (pH 5.5): 14548.33
ACD/LogD (pH 7.4): 5.12
ACD/BCF (pH 7.4): 4613.21
ACD/KOC (pH 7.4): 14597.55
Polar Surface Area: 116 Å2
Polarizability: 30.6±0.5 10-24cm3
Surface Tension: 51.8±7.0 dyne/cm
Molar Volume: 232.7±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) = 1.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 576.77 (Adapted Stein & Brown method)
 Melting Pt (deg C): 248.46 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.95E-015 (Modified Grain method)
 Subcooled liquid VP: 7.89E-013 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): 133.6
 log Kow used: 1.87 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 9.6769 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.20E-019 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 8.580E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.87 (KowWin est)
 Log Kaw used: -17.309 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 19.179
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4103
 Biowin2 (Non-Linear Model) : 0.1359
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6753 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5824 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.1418
 Biowin6 (MITI Non-Linear Model): 0.0033
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.5352
 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): 1.05E-010 Pa (7.89E-013 mm Hg)
 Log Koa (Koawin est ): 19.179
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.85E+004 
 Octanol/air (Koa) model: 3.71E+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 = 10.4943 E-12 cm3/molecule-sec
 Half-Life = 1.019 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 12.231 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 : 3.653E+004
 Log Koc: 4.563 

 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 = 0.743 (BCF = 5.535)
 log Kow used: 1.87 (estimated)

 Volatilization from Water:
 Henry LC: 1.2E-019 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 8.385E+015 hours (3.494E+014 days)
 Half-Life from Model Lake : 9.147E+016 hours (3.811E+015 days)

 Removal In Wastewater Treatment:
 Total removal: 2.14 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 2.05 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 2.27e-006 24.5 1000 
 Water 25.5 900 1000 
 Soil 74.4 1.8e+003 1000 
 Sediment 0.0855 8.1e+003 0 
 Persistence Time: 1.36e+003 hr




 

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