p-Isopropylbenzaldehyde (5-nitro-2-pyridyl)hydrazone C15H16N4O2 structure – Flashcards

Flashcard maker : Clarence Louder

Molecular Formula C15H16N4O2
Average mass 284.313 Da
Density 1.2±0.1 g/cm3
Boiling Point 440.3±45.0 °C at 760 mmHg
Flash Point 220.1±28.7 °C
Molar Refractivity 81.0±0.5 cm3
Polarizability 32.1±0.5 10-24cm3
Surface Tension 46.6±7.0 dyne/cm
Molar Volume 234.8±7.0 cm3
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon

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

Density: 1.2±0.1 g/cm3
Boiling Point: 440.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.7±3.0 kJ/mol
Flash Point: 220.1±28.7 °C
Index of Refraction: 1.606
Molar Refractivity: 81.0±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.35
ACD/LogD (pH 5.5): 4.36
ACD/BCF (pH 5.5): 1207.96
ACD/KOC (pH 5.5): 5591.42
ACD/LogD (pH 7.4): 4.36
ACD/BCF (pH 7.4): 1209.83
ACD/KOC (pH 7.4): 5600.07
Polar Surface Area: 83 Å2
Polarizability: 32.1±0.5 10-24cm3
Surface Tension: 46.6±7.0 dyne/cm
Molar Volume: 234.8±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) = 1.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 568.87 (Adapted Stein & Brown method)
 Melting Pt (deg C): 244.77 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 5.77E-015 (Modified Grain method)
 Subcooled liquid VP: 1.39E-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): 1768
 log Kow used: 1.09 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1095.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.14E-021 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.225E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.09 (KowWin est)
 Log Kaw used: -19.332 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 20.422
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5118
 Biowin2 (Non-Linear Model) : 0.1087
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.2796 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3488 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.1406
 Biowin6 (MITI Non-Linear Model): 0.0109
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1640
 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): 1.85E-010 Pa (1.39E-012 mm Hg)
 Log Koa (Koawin est ): 20.422
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.62E+004 
 Octanol/air (Koa) model: 6.49E+007 
 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 = 11.5119 E-12 cm3/molecule-sec
 Half-Life = 0.929 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 11.149 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 : 1.566E+005
 Log Koc: 5.195 

 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 = 0.136 (BCF = 1.366)
 log Kow used: 1.09 (estimated)

 Volatilization from Water:
 Henry LC: 1.14E-021 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 8.675E+017 hours (3.615E+016 days)
 Half-Life from Model Lake : 9.464E+018 hours (3.943E+017 days)

 Removal In Wastewater Treatment:
 Total removal: 1.90 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.80 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 1.52e-008 22.3 1000 
 Water 39.6 900 1000 
 Soil 60.4 1.8e+003 1000 
 Sediment 0.0853 8.1e+003 0 
 Persistence Time: 1.07e+003 hr




 

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