methanal 2,4-dinitrophenylhydrazone C7H6N4O4 structure – Flashcards

Flashcard maker : Kayden Hussain

Molecular Formula C7H6N4O4
Average mass 210.147 Da
Density 1.5±0.1 g/cm3
Boiling Point 357.8±52.0 °C at 760 mmHg
Flash Point 170.2±30.7 °C
Molar Refractivity 49.5±0.5 cm3
Polarizability 19.6±0.5 10-24cm3
Surface Tension 69.4±7.0 dyne/cm
Molar Volume 136.1±7.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      163-165 °C LabNetwork LN01310371
    • Experimental LogP:

      1.216 Vitas-M STK749483
  • Gas Chromatography
    • Retention Index (Kovats):

      1981 (estimated with error: 83) NIST Spectra mainlib_241839, replib_61520
    • Retention Index (Normal Alkane):

      1990 (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: 1081158; 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: 1.5±0.1 g/cm3
Boiling Point: 357.8±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.3±3.0 kJ/mol
Flash Point: 170.2±30.7 °C
Index of Refraction: 1.648
Molar Refractivity: 49.5±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.22
ACD/LogD (pH 5.5): 2.29
ACD/BCF (pH 5.5): 32.40
ACD/KOC (pH 5.5): 419.61
ACD/LogD (pH 7.4): 2.29
ACD/BCF (pH 7.4): 32.36
ACD/KOC (pH 7.4): 419.11
Polar Surface Area: 116 Å2
Polarizability: 19.6±0.5 10-24cm3
Surface Tension: 69.4±7.0 dyne/cm
Molar Volume: 136.1±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) = -0.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 502.70 (Adapted Stein & Brown method)
 Melting Pt (deg C): 213.86 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.51E-012 (Modified Grain method)
 Subcooled liquid VP: 1.54E-010 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): 2.81e+004
 log Kow used: -0.30 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 6885.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.19E-020 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.493E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.30 (KowWin est)
 Log Kaw used: -18.048 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 17.748
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3420
 Biowin2 (Non-Linear Model) : 0.0760
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5629 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4347 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.0388
 Biowin6 (MITI Non-Linear Model): 0.0072
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.0760
 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): 2.05E-008 Pa (1.54E-010 mm Hg)
 Log Koa (Koawin est ): 17.748
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 146 
 Octanol/air (Koa) model: 1.37E+005 
 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 = 2.0738 E-12 cm3/molecule-sec
 Half-Life = 5.158 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 61.891 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 : 927.9
 Log Koc: 2.968 

 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: -0.30 (estimated)

 Volatilization from Water:
 Henry LC: 2.19E-020 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 3.885E+016 hours (1.619E+015 days)
 Half-Life from Model Lake : 4.238E+017 hours (1.766E+016 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 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 2.47e-009 124 1000 
 Water 46.1 900 1000 
 Soil 53.8 1.8e+003 1000 
 Sediment 0.0889 8.1e+003 0 
 Persistence Time: 977 hr




 

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